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VITASM-ZINC04694265

 MMsINC code: MMs03957467
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(c1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)C)c1ccccc1
InChI:   InChI=1/C20H21N3O2/c1-22-9-11-23(12-10-22)20(24)19-14-15-13-17(7-8-18(15)21-19)25-16-5-3-2-4-6-16/h2-8,13-14,21H,9-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -3.69728  SlogP: 3.3478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595951  Sterimol/B1: 2.21141  Sterimol/B2: 3.25925  Sterimol/B3: 4.54794
  Sterimol/B4: 6.80564  Sterimol/L: 18.4059 
 
 Surface and Volume Properties
  Accessible surface: 604.981  Positive charged surface: 407.785  Negative charged surface: 191.885  Volume: 328.25
  Hydrophobic surface: 551.694  Hydrophilic surface: 53.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03957468
VITASM-ZINC04694265