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PUBCHEM-ZINC04772942

 MMsINC code: MMs03168857
Type: Neutral
Formula: C27H30N2O
SMILES:   O=C(N(C(CC1CCCCC1)c1ccccc1)Cc1ccccc1)c1cccnc1
InChI:   InChI=1/C27H30N2O/c30-27(25-17-10-18-28-20-25)29(21-23-13-6-2-7-14-23)26(24-15-8-3-9-16-24)19-22-11-4-1-5-12-22/h2-3,6-10,13-18,20,22,26H,1,4-5,11-12,19,21H2/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=342.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.55 g/mol  logS: -6.70572  SlogP: 6.7976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272906  Sterimol/B1: 2.11906  Sterimol/B2: 4.73752  Sterimol/B3: 5.55533
  Sterimol/B4: 9.79569  Sterimol/L: 14.6244 
 
 Surface and Volume Properties
  Accessible surface: 628.749  Positive charged surface: 428.032  Negative charged surface: 200.717  Volume: 408.875
  Hydrophobic surface: 594.583  Hydrophilic surface: 34.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.