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CHEMDIV-ZINC06899997

 MMsINC code: MMs01058468
Type: Neutral
Formula: C23H28N4O4
SMILES:   O=C1N(N=Cc2c1n(c1c2cccc1)CCC)CC(=O)N1CC(CCC1)C(OCC)=O
InChI:   InChI=1/C23H28N4O4/c1-3-11-26-19-10-6-5-9-17(19)18-13-24-27(22(29)21(18)26)15-20(28)25-12-7-8-16(14-25)23(30)31-4-2/h5-6,9-10,13,16H,3-4,7-8,11-12,14-15H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -3.76329  SlogP: 2.9091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142893  Sterimol/B1: 2.17245  Sterimol/B2: 3.4638  Sterimol/B3: 7.691
  Sterimol/B4: 8.5027  Sterimol/L: 18.7862 
 
 Surface and Volume Properties
  Accessible surface: 727.516  Positive charged surface: 504.954  Negative charged surface: 217.001  Volume: 408.625
  Hydrophobic surface: 558.435  Hydrophilic surface: 169.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.