logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC05055854

 MMsINC code: MMs00984496
Type: Neutral
Formula: C26H31N3O2
SMILES:   o1c(nc(CN2CC(CCC2)C(=O)NCc2ccccc2)c1C)-c1ccc(cc1)CC
InChI:   InChI=1/C26H31N3O2/c1-3-20-11-13-22(14-12-20)26-28-24(19(2)31-26)18-29-15-7-10-23(17-29)25(30)27-16-21-8-5-4-6-9-21/h4-6,8-9,11-14,23H,3,7,10,15-18H2,1-2H3,(H,27,30)/t23-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=76.7657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.553 g/mol  logS: -6.4613  SlogP: 5.27359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445756  Sterimol/B1: 2.42077  Sterimol/B2: 3.15471  Sterimol/B3: 4.84432
  Sterimol/B4: 9.56459  Sterimol/L: 22.1334 
 
 Surface and Volume Properties
  Accessible surface: 770.161  Positive charged surface: 507.133  Negative charged surface: 263.028  Volume: 428.875
  Hydrophobic surface: 668.647  Hydrophilic surface: 101.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00984497
CHEMDIV-ZINC05055854