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ASINEX-ZINC00629037

 MMsINC code: MMs00143108
Type: Neutral
Formula: C25H28N6O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1cc(ccc1)C)N1CCN(CC1)c1ccccc1)C
InChI:   InChI=1/C25H28N6O2/c1-18-8-7-9-19(16-18)17-31-21-22(27(2)25(33)28(3)23(21)32)26-24(31)30-14-12-29(13-15-30)20-10-5-4-6-11-20/h4-11,16H,12-15,17H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.539 g/mol  logS: -5.32989  SlogP: 3.47462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779342  Sterimol/B1: 2.76595  Sterimol/B2: 3.17967  Sterimol/B3: 4.64857
  Sterimol/B4: 10.1011  Sterimol/L: 18.8177 
 
 Surface and Volume Properties
  Accessible surface: 698  Positive charged surface: 495.045  Negative charged surface: 202.955  Volume: 429.375
  Hydrophobic surface: 595.39  Hydrophilic surface: 102.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.