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CHEMDIV-ZINC02974848

 MMsINC code: MMs00900280
Type: Tautomer
Formula: C25H27N5
SMILES:   n1cnc2n(cc(c2c1N1CCN(CC1)CC)-c1ccccc1)-c1cc(ccc1)C
InChI:   InChI=1/C25H27N5/c1-3-28-12-14-29(15-13-28)24-23-22(20-9-5-4-6-10-20)17-30(25(23)27-18-26-24)21-11-7-8-19(2)16-21/h4-11,16-18H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.526 g/mol  logS: -7.04548  SlogP: 4.53782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698956  Sterimol/B1: 2.75645  Sterimol/B2: 4.63182  Sterimol/B3: 4.86473
  Sterimol/B4: 7.0968  Sterimol/L: 19.1096 
 
 Surface and Volume Properties
  Accessible surface: 679.228  Positive charged surface: 474.28  Negative charged surface: 201.399  Volume: 408.375
  Hydrophobic surface: 587.986  Hydrophilic surface: 91.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs00900279
CHEMDIV-ZINC02974848