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CHEMDIV-ZINC04972156

 MMsINC code: MMs00976876
Type: Neutral
Formula: C27H27N3O2
SMILES:   O=C1N(c2c(cccc2)C(=NC1C)c1ccccc1)CC(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C27H27N3O2/c1-18(2)20-13-15-22(16-14-20)29-25(31)17-30-24-12-8-7-11-23(24)26(28-19(3)27(30)32)21-9-5-4-6-10-21/h4-16,18-19H,17H2,1-3H3,(H,29,31)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.532 g/mol  logS: -7.6254  SlogP: 5.0212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203784  Sterimol/B1: 2.04502  Sterimol/B2: 4.09348  Sterimol/B3: 8.38535
  Sterimol/B4: 8.91551  Sterimol/L: 15.517 
 
 Surface and Volume Properties
  Accessible surface: 726.651  Positive charged surface: 456.551  Negative charged surface: 270.1  Volume: 427.5
  Hydrophobic surface: 602.586  Hydrophilic surface: 124.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.