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PUBCHEM-ZINC05963111

 MMsINC code: MMs03463437
Type: Neutral
Formula: C23H28N4O2
SMILES:   O(C(C)C)c1cccnc1N(C)C1CCN(CC1)C(=O)c1[nH]c2c(c1)cccc2
InChI:   InChI=1/C23H28N4O2/c1-16(2)29-21-9-6-12-24-22(21)26(3)18-10-13-27(14-11-18)23(28)20-15-17-7-4-5-8-19(17)25-20/h4-9,12,15-16,18,25H,10-11,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -3.89989  SlogP: 4.0911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389364  Sterimol/B1: 2.33485  Sterimol/B2: 2.46088  Sterimol/B3: 4.66524
  Sterimol/B4: 8.30682  Sterimol/L: 19.1557 
 
 Surface and Volume Properties
  Accessible surface: 677.875  Positive charged surface: 464.424  Negative charged surface: 207.999  Volume: 390.125
  Hydrophobic surface: 583.943  Hydrophilic surface: 93.932
 
 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.