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PUBCHEM-ZINC03697038

 MMsINC code: MMs03046702
Type: Neutral
Formula: C26H29N5
SMILES:   n1n(c2NCCCCc2c1C1CCN(CC1)Cc1ccccc1)-c1ccccc1C#N
InChI:   InChI=1/C26H29N5/c27-18-22-10-4-5-12-24(22)31-26-23(11-6-7-15-28-26)25(29-31)21-13-16-30(17-14-21)19-20-8-2-1-3-9-20/h1-5,8-10,12,21,28H,6-7,11,13-17,19H2

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Potential Energy
Epot(MMFF94)=163.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.553 g/mol  logS: -4.86553  SlogP: 5.13815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764057  Sterimol/B1: 2.87608  Sterimol/B2: 5.47066  Sterimol/B3: 5.89991
  Sterimol/B4: 6.97843  Sterimol/L: 17.2986 
 
 Surface and Volume Properties
  Accessible surface: 697.582  Positive charged surface: 472.574  Negative charged surface: 225.008  Volume: 418.625
  Hydrophobic surface: 616.139  Hydrophilic surface: 81.443
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03046703
PUBCHEM-ZINC03697038