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CHEMDIV-ZINC06913094

 MMsINC code: MMs01060022
Type: Neutral
Formula: C25H31N3O2
SMILES:   O1CCN(CC1)CCCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O2/c1-19-20(2)28(18-21-7-4-3-5-8-21)24-10-9-22(17-23(19)24)25(29)26-11-6-12-27-13-15-30-16-14-27/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.34782  SlogP: 4.02494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287012  Sterimol/B1: 2.27848  Sterimol/B2: 2.76419  Sterimol/B3: 4.59329
  Sterimol/B4: 9.65592  Sterimol/L: 20.8231 
 
 Surface and Volume Properties
  Accessible surface: 733.429  Positive charged surface: 512.571  Negative charged surface: 215.053  Volume: 419
  Hydrophobic surface: 658.684  Hydrophilic surface: 74.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01060023
CHEMDIV-ZINC06913094