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CHEMDIV-ZINC01455564

 MMsINC code: MMs00866083
Type: Neutral
Formula: C25H25N5O
SMILES:   O=C(N)C1CCN(CC1)c1ncnc2n(cc(c12)-c1ccccc1)-c1ccc(cc1)C
InChI:   InChI=1/C25H25N5O/c1-17-7-9-20(10-8-17)30-15-21(18-5-3-2-4-6-18)22-24(27-16-28-25(22)30)29-13-11-19(12-14-29)23(26)31/h2-10,15-16,19H,11-14H2,1H3,(H2,26,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.509 g/mol  logS: -7.25896  SlogP: 4.09762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606792  Sterimol/B1: 3.32397  Sterimol/B2: 3.97137  Sterimol/B3: 5.44997
  Sterimol/B4: 6.30409  Sterimol/L: 19.4813 
 
 Surface and Volume Properties
  Accessible surface: 668.222  Positive charged surface: 444.703  Negative charged surface: 220.03  Volume: 404.75
  Hydrophobic surface: 506.573  Hydrophilic surface: 161.649
 
 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.