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COMGENEX-ZINC06687612

 MMsINC code: MMs01181963
Type: Neutral
Formula: C25H25N3O2
SMILES:   o1c2c(cc1C(=O)N(Cc1[nH]ccn1)C1CCC(CC1)c1ccccc1)cccc2
InChI:   InChI=1/C25H25N3O2/c29-25(23-16-20-8-4-5-9-22(20)30-23)28(17-24-26-14-15-27-24)21-12-10-19(11-13-21)18-6-2-1-3-7-18/h1-9,14-16,19,21H,10-13,17H2,(H,26,27)/t19-,21-

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Potential Energy
Epot(MMFF94)=89.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.494 g/mol  logS: -6.20051  SlogP: 5.7911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049664  Sterimol/B1: 3.09966  Sterimol/B2: 4.14583  Sterimol/B3: 4.68398
  Sterimol/B4: 6.72287  Sterimol/L: 19.9176 
 
 Surface and Volume Properties
  Accessible surface: 667.878  Positive charged surface: 422.096  Negative charged surface: 239.961  Volume: 394.125
  Hydrophobic surface: 601.688  Hydrophilic surface: 66.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.