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


COMGENEX-ZINC04910799

 MMsINC code: MMs01167324
Type: Neutral
Formula: C24H37N5O2
SMILES:   O=C1N(CCC)C(=Nc2c1cccc2)C(N1CCN(CC1)C(=O)CCCCCN)CC
InChI:   InChI=1/C24H37N5O2/c1-3-14-29-23(26-20-11-8-7-10-19(20)24(29)31)21(4-2)27-15-17-28(18-16-27)22(30)12-6-5-9-13-25/h7-8,10-11,21H,3-6,9,12-18,25H2,1-2H3/t21-/m0/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)=87.9928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.593 g/mol  logS: -3.43532  SlogP: 3.0243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122216  Sterimol/B1: 2.00592  Sterimol/B2: 2.24003  Sterimol/B3: 7.98084
  Sterimol/B4: 10.6516  Sterimol/L: 19.2278 
 
 Surface and Volume Properties
  Accessible surface: 739.802  Positive charged surface: 552.962  Negative charged surface: 186.84  Volume: 443.375
  Hydrophobic surface: 569.756  Hydrophilic surface: 170.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01167325
COMGENEX-ZINC04910799