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CHEMDIV-ZINC02952047

 MMsINC code: MMs00897344
Type: Neutral
Formula: C23H27N5O3
SMILES:   O=C1N(CCCCCC(=O)N2CCN(CC2)c2ncccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C23H27N5O3/c29-21(27-16-14-26(15-17-27)20-10-5-6-12-24-20)11-2-1-7-13-28-22(30)18-8-3-4-9-19(18)25-23(28)31/h3-6,8-10,12H,1-2,7,11,13-17H2,(H,25,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.30943  SlogP: 2.9785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377915  Sterimol/B1: 2.46119  Sterimol/B2: 4.04948  Sterimol/B3: 4.20285
  Sterimol/B4: 6.73653  Sterimol/L: 23.7198 
 
 Surface and Volume Properties
  Accessible surface: 727.551  Positive charged surface: 515.659  Negative charged surface: 211.892  Volume: 405.25
  Hydrophobic surface: 584.163  Hydrophilic surface: 143.388
 
 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.