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CHEMDIV-ZINC04910461

 MMsINC code: MMs00964347
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NCCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccc(cc1)CC
InChI:   InChI=1/C27H27N3O/c1-3-20-12-14-22(15-13-20)29-26-18-24(23-6-4-5-7-25(23)30-26)27(31)28-17-16-21-10-8-19(2)9-11-21/h4-15,18H,3,16-17H2,1-2H3,(H,28,31)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.34356  SlogP: 5.82166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244244  Sterimol/B1: 2.49045  Sterimol/B2: 2.70764  Sterimol/B3: 4.59039
  Sterimol/B4: 9.56483  Sterimol/L: 23.3515 
 
 Surface and Volume Properties
  Accessible surface: 751.257  Positive charged surface: 464.96  Negative charged surface: 281.188  Volume: 420.75
  Hydrophobic surface: 657.48  Hydrophilic surface: 93.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.