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NIH-ZINC04355886

 MMsINC code: MMs02534603
Type: Neutral
Formula: C27H30N4O2
SMILES:   O=C(N(CC(=O)NCCc1ccccc1)c1ccccc1C)c1ccc(nc1)N1CCCC1
InChI:   InChI=1/C27H30N4O2/c1-21-9-5-6-12-24(21)31(20-26(32)28-16-15-22-10-3-2-4-11-22)27(33)23-13-14-25(29-19-23)30-17-7-8-18-30/h2-6,9-14,19H,7-8,15-18,20H2,1H3,(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=180.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.563 g/mol  logS: -4.9442  SlogP: 3.99589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837839  Sterimol/B1: 2.12409  Sterimol/B2: 3.69556  Sterimol/B3: 5.83415
  Sterimol/B4: 9.79014  Sterimol/L: 20.33 
 
 Surface and Volume Properties
  Accessible surface: 755.932  Positive charged surface: 522.934  Negative charged surface: 232.998  Volume: 447.75
  Hydrophobic surface: 665.575  Hydrophilic surface: 90.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.