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CHEMDIV-ZINC06913089

 MMsINC code: MMs01060021
Type: Neutral
Formula: C26H26N2O
SMILES:   O=C(NC(C)c1ccccc1)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1
InChI:   InChI=1/C26H26N2O/c1-18-20(3)28(17-21-10-6-4-7-11-21)25-15-14-23(16-24(18)25)26(29)27-19(2)22-12-8-5-9-13-22/h4-16,19H,17H2,1-3H3,(H,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -6.05179  SlogP: 6.15934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673918  Sterimol/B1: 2.17022  Sterimol/B2: 3.95325  Sterimol/B3: 4.05723
  Sterimol/B4: 9.57837  Sterimol/L: 18.5407 
 
 Surface and Volume Properties
  Accessible surface: 685.556  Positive charged surface: 387.253  Negative charged surface: 292.497  Volume: 399.875
  Hydrophobic surface: 617.5  Hydrophilic surface: 68.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.