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PUBCHEM-ZINC06870513

 MMsINC code: MMs03884250
Type: Neutral
Formula: C25H28N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCCC(C)C)-c2ccccc2)cc1
InChI:   InChI=1/C25H28N4O/c1-4-30-21-12-10-20(11-13-21)29-16-22(19-8-6-5-7-9-19)23-24(26-15-14-18(2)3)27-17-28-25(23)29/h5-13,16-18H,4,14-15H2,1-3H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.526 g/mol  logS: -8.00368  SlogP: 5.9442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305214  Sterimol/B1: 3.23966  Sterimol/B2: 3.58653  Sterimol/B3: 4.34789
  Sterimol/B4: 7.35352  Sterimol/L: 21.4113 
 
 Surface and Volume Properties
  Accessible surface: 725.814  Positive charged surface: 496.566  Negative charged surface: 224.593  Volume: 410.125
  Hydrophobic surface: 587.493  Hydrophilic surface: 138.321
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.