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PUBCHEM-ZINC04345174

 MMsINC code: MMs03115062
Type: Neutral
Formula: C27H27N3O
SMILES:   O=C(NC(CCc1ccccc1)C)c1n(nc(c1)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C27H27N3O/c1-20-13-17-24(18-14-20)30-26(19-25(29-30)23-11-7-4-8-12-23)27(31)28-21(2)15-16-22-9-5-3-6-10-22/h3-14,17-19,21H,15-16H2,1-2H3,(H,28,31)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.533 g/mol  logS: -7.06529  SlogP: 5.59879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717087  Sterimol/B1: 2.36068  Sterimol/B2: 3.005  Sterimol/B3: 5.31204
  Sterimol/B4: 13.4734  Sterimol/L: 18.2536 
 
 Surface and Volume Properties
  Accessible surface: 752.04  Positive charged surface: 430.395  Negative charged surface: 321.645  Volume: 424.125
  Hydrophobic surface: 690.632  Hydrophilic surface: 61.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.