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NIH-ZINC04162349

 MMsINC code: MMs02532917
Type: Neutral
Formula: C27H28N4O3
SMILES:   O=C(Nc1ccccc1)C1(N(C(=O)c2cccnc2)Cc2ccccc2)CCN(CC1)C(=O)C
InChI:   InChI=1/C27H28N4O3/c1-21(32)30-17-14-27(15-18-30,26(34)29-24-12-6-3-7-13-24)31(20-22-9-4-2-5-10-22)25(33)23-11-8-16-28-19-23/h2-13,16,19H,14-15,17-18,20H2,1H3,(H,29,34)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=480.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.546 g/mol  logS: -4.55753  SlogP: 4.0102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264588  Sterimol/B1: 4.21208  Sterimol/B2: 5.68895  Sterimol/B3: 6.04004
  Sterimol/B4: 7.00543  Sterimol/L: 15.948 
 
 Surface and Volume Properties
  Accessible surface: 649.02  Positive charged surface: 396.248  Negative charged surface: 252.772  Volume: 430.875
  Hydrophobic surface: 561.38  Hydrophilic surface: 87.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.