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CHEMDIV-ZINC02715156

 MMsINC code: MMs00885464
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(C)c1ccc(-n2cc(c3c2ncnc3NCCOCCO)-c2ccccc2)cc1
InChI:   InChI=1/C23H24N4O3/c1-29-19-9-7-18(8-10-19)27-15-20(17-5-3-2-4-6-17)21-22(25-16-26-23(21)27)24-11-13-30-14-12-28/h2-10,15-16,28H,11-14H2,1H3,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -6.05715  SlogP: 3.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580347  Sterimol/B1: 3.81215  Sterimol/B2: 4.61319  Sterimol/B3: 5.44284
  Sterimol/B4: 6.05762  Sterimol/L: 19.9836 
 
 Surface and Volume Properties
  Accessible surface: 684.48  Positive charged surface: 495.387  Negative charged surface: 184.559  Volume: 392.875
  Hydrophobic surface: 547.52  Hydrophilic surface: 136.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.