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CHEMDIV-ZINC04911592

 MMsINC code: MMs00964924
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27N3O/c1-18(2)20-13-15-22(16-14-20)29-26-17-24(23-11-7-8-12-25(23)30-26)27(31)28-19(3)21-9-5-4-6-10-21/h4-19H,1-3H3,(H,28,31)(H,29,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.6506  SlogP: 6.6883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335619  Sterimol/B1: 2.88609  Sterimol/B2: 4.01267  Sterimol/B3: 4.25447
  Sterimol/B4: 9.55633  Sterimol/L: 19.7395 
 
 Surface and Volume Properties
  Accessible surface: 730.798  Positive charged surface: 435.781  Negative charged surface: 289.603  Volume: 418.75
  Hydrophobic surface: 610.822  Hydrophilic surface: 119.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.