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CHEMDIV-ZINC06913246

 MMsINC code: MMs01060059
Type: Neutral
Formula: C25H31N3O
SMILES:   O=C(NCCCN1CCCC1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C25H31N3O/c1-19-20(2)28(18-21-9-4-3-5-10-21)24-12-11-22(17-23(19)24)25(29)26-13-8-16-27-14-6-7-15-27/h3-5,9-12,17H,6-8,13-16,18H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.543 g/mol  logS: -4.60872  SlogP: 4.78854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359217  Sterimol/B1: 2.22245  Sterimol/B2: 3.25374  Sterimol/B3: 4.23191
  Sterimol/B4: 9.63636  Sterimol/L: 20.8749 
 
 Surface and Volume Properties
  Accessible surface: 722.787  Positive charged surface: 492.796  Negative charged surface: 224.185  Volume: 412.5
  Hydrophobic surface: 660.529  Hydrophilic surface: 62.258
 
 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


MMs01060060
CHEMDIV-ZINC06913246