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PUBCHEM-ZINC06229943

 MMsINC code: MMs03624875
Type: Neutral
Formula: C23H22N4O3
SMILES:   O=C1N(CC(=O)N2CCN(CC2)C=O)C(c2c1cccc2)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H22N4O3/c28-15-25-9-11-26(12-10-25)21(29)14-27-22(17-6-1-2-7-18(17)23(27)30)19-13-24-20-8-4-3-5-16(19)20/h1-8,13,15,22,24H,9-12,14H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -3.7835  SlogP: 2.1092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13243  Sterimol/B1: 2.48434  Sterimol/B2: 3.36334  Sterimol/B3: 5.91482
  Sterimol/B4: 9.62311  Sterimol/L: 16.1589 
 
 Surface and Volume Properties
  Accessible surface: 655.7  Positive charged surface: 411.14  Negative charged surface: 241.225  Volume: 379.375
  Hydrophobic surface: 497.65  Hydrophilic surface: 158.05
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.