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PUBCHEM-ZINC04378698

 MMsINC code: MMs03117773
Type: Neutral
Formula: C27H31N3O2
SMILES:   O=C(NC(C)c1ccccc1)c1cc(NC(=O)C(CC)c2ccccc2)ccc1N(C)C
InChI:   InChI=1/C27H31N3O2/c1-5-23(21-14-10-7-11-15-21)26(31)29-22-16-17-25(30(3)4)24(18-22)27(32)28-19(2)20-12-8-6-9-13-20/h6-19,23H,5H2,1-4H3,(H,28,32)(H,29,31)/t19-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.564 g/mol  logS: -6.30198  SlogP: 5.4714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959886  Sterimol/B1: 3.35946  Sterimol/B2: 3.48354  Sterimol/B3: 4.87723
  Sterimol/B4: 10.6843  Sterimol/L: 15.1582 
 
 Surface and Volume Properties
  Accessible surface: 739.982  Positive charged surface: 506.357  Negative charged surface: 233.626  Volume: 443.25
  Hydrophobic surface: 654.487  Hydrophilic surface: 85.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.