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


NCID-ZINC01692637

 MMsINC code: MMs02324273
Type: Tautomer
Formula: C30H26N2O2
SMILES:   OC=1N(C(C=1C(=O)CC(Nc1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C30H26N2O2/c33-27(21-26(22-13-5-1-6-14-22)31-24-17-9-3-10-18-24)28-29(23-15-7-2-8-16-23)32(30(28)34)25-19-11-4-12-20-25/h1-20,26,29,31,34H,21H2/t26-,29+/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)=126.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.55 g/mol  logS: -7.04645  SlogP: 7.0211  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886269  Sterimol/B1: 2.43325  Sterimol/B2: 3.17554  Sterimol/B3: 5.92534
  Sterimol/B4: 9.5015  Sterimol/L: 18.5247 
 
 Surface and Volume Properties
  Accessible surface: 759.501  Positive charged surface: 419.524  Negative charged surface: 328.266  Volume: 453.25
  Hydrophobic surface: 692.04  Hydrophilic surface: 67.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02324272
NCID-ZINC01692637