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


OTAVA-ZINC00646180

 MMsINC code: MMs02555946
Type: Tautomer
Formula: C27H29N3
SMILES:   [nH]1c2c(cccc2)c(C(N2CCC(CC2)Cc2ccccc2)c2cccnc2)c1C
InChI:   InChI=1/C27H29N3/c1-20-26(24-11-5-6-12-25(24)29-20)27(23-10-7-15-28-19-23)30-16-13-22(14-17-30)18-21-8-3-2-4-9-21/h2-12,15,19,22,27,29H,13-14,16-18H2,1H3/t27-/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)=103.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.55 g/mol  logS: -5.14091  SlogP: 6.01089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147216  Sterimol/B1: 2.30236  Sterimol/B2: 6.29757  Sterimol/B3: 6.47839
  Sterimol/B4: 6.88475  Sterimol/L: 15.2575 
 
 Surface and Volume Properties
  Accessible surface: 667.533  Positive charged surface: 436.275  Negative charged surface: 228.521  Volume: 414.375
  Hydrophobic surface: 627.311  Hydrophilic surface: 40.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02555945
OTAVA-ZINC00646180