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AURORAFEINCHEMIE-ZINC06653500

 MMsINC code: MMs00477222
Type: Neutral
Formula: C25H21N3O2
SMILES:   o1c2c(cccc2)c(C)c1C(=O)NC(Cc1ccccc1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H21N3O2/c1-16-18-11-5-8-14-22(18)30-23(16)25(29)28-21(15-17-9-3-2-4-10-17)24-26-19-12-6-7-13-20(19)27-24/h2-14,21H,15H2,1H3,(H,26,27)(H,28,29)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.4077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -7.13852  SlogP: 5.42679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513709  Sterimol/B1: 2.13207  Sterimol/B2: 5.02441  Sterimol/B3: 6.32763
  Sterimol/B4: 7.22475  Sterimol/L: 17.846 
 
 Surface and Volume Properties
  Accessible surface: 660.042  Positive charged surface: 387.035  Negative charged surface: 267.079  Volume: 384.625
  Hydrophobic surface: 602.891  Hydrophilic surface: 57.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.