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IBS-ZINC02109416

 MMsINC code: MMs01787175
Type: Neutral
Formula: C25H23N3O2
SMILES:   O(C)c1ccc(cc1)C1NC(Cc2c1[nH]c1c2cccc1)C(=O)Nc1ccccc1
InChI:   InChI=1/C25H23N3O2/c1-30-18-13-11-16(12-14-18)23-24-20(19-9-5-6-10-21(19)27-24)15-22(28-23)25(29)26-17-7-3-2-4-8-17/h2-14,22-23,27-28H,15H2,1H3,(H,26,29)/t22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.478 g/mol  logS: -5.56678  SlogP: 4.51437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744679  Sterimol/B1: 2.10237  Sterimol/B2: 2.18388  Sterimol/B3: 5.75061
  Sterimol/B4: 11.7625  Sterimol/L: 17.5644 
 
 Surface and Volume Properties
  Accessible surface: 695.119  Positive charged surface: 428.543  Negative charged surface: 260.571  Volume: 390.25
  Hydrophobic surface: 623.62  Hydrophilic surface: 71.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01787176
IBS-ZINC02109416