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CHEMDIV-ZINC06913672

 MMsINC code: MMs01060184
Type: Neutral
Formula: C25H31N3O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2c(n(Cc3cc(ccc3)C)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O2/c1-18-5-4-6-21(15-18)17-28-20(3)19(2)23-16-22(7-8-24(23)28)25(29)26-9-10-27-11-13-30-14-12-27/h4-8,15-16H,9-14,17H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -4.61997  SlogP: 3.94326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329378  Sterimol/B1: 2.45534  Sterimol/B2: 3.89534  Sterimol/B3: 5.32129
  Sterimol/B4: 8.03791  Sterimol/L: 21.1584 
 
 Surface and Volume Properties
  Accessible surface: 728.318  Positive charged surface: 504.294  Negative charged surface: 218.656  Volume: 418.5
  Hydrophobic surface: 656.156  Hydrophilic surface: 72.162
 
 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


MMs01060185
CHEMDIV-ZINC06913672