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COMGENEX-ZINC06687502

 MMsINC code: MMs01181841
Type: Neutral
Formula: C26H21N3O2
SMILES:   o1c2c(cc1C(=O)N(Cc1nccn1C)c1cc(ccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C26H21N3O2/c1-28-15-14-27-25(28)18-29(26(30)24-17-21-10-5-6-13-23(21)31-24)22-12-7-11-20(16-22)19-8-3-2-4-9-19/h2-17H,18H2,1H3

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Potential Energy
Epot(MMFF94)=152.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.473 g/mol  logS: -7.37146  SlogP: 6.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649203  Sterimol/B1: 2.4938  Sterimol/B2: 3.79104  Sterimol/B3: 4.09876
  Sterimol/B4: 9.70135  Sterimol/L: 18.3882 
 
 Surface and Volume Properties
  Accessible surface: 665.374  Positive charged surface: 393.923  Negative charged surface: 255.039  Volume: 395.75
  Hydrophobic surface: 613.26  Hydrophilic surface: 52.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.