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CHEMBRIDGE-ZINC02816431

 MMsINC code: MMs00718022
Type: Tautomer
Formula: C26H26N2
SMILES:   [nH]1c2c(CCCC2NC(C)c2ccccc2)c2cc(ccc12)-c1ccccc1
InChI:   InChI=1/C26H26N2/c1-18(19-9-4-2-5-10-19)27-25-14-8-13-22-23-17-21(20-11-6-3-7-12-20)15-16-24(23)28-26(22)25/h2-7,9-12,15-18,25,27-28H,8,13-14H2,1H3/t18-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.508 g/mol  logS: -6.6771  SlogP: 6.75407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534772  Sterimol/B1: 2.1456  Sterimol/B2: 4.94985  Sterimol/B3: 6.07565
  Sterimol/B4: 6.18691  Sterimol/L: 18.6164 
 
 Surface and Volume Properties
  Accessible surface: 660.119  Positive charged surface: 390.033  Negative charged surface: 254.521  Volume: 384.125
  Hydrophobic surface: 615.73  Hydrophilic surface: 44.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00718021
CHEMBRIDGE-ZINC02816431