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ASINEX-ZINC04520338

 MMsINC code: MMs00348170
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(NCCc1c2c([nH]c1)cccc2)C(NC(=O)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H24N4O2/c1-15(28)27-22(12-17-14-26-21-9-5-3-7-19(17)21)23(29)24-11-10-16-13-25-20-8-4-2-6-18(16)20/h2-9,13-14,22,25-26H,10-12H2,1H3,(H,24,29)(H,27,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.18158  SlogP: 3.05524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0802587  Sterimol/B1: 2.23499  Sterimol/B2: 4.22714  Sterimol/B3: 5.30716
  Sterimol/B4: 10.3984  Sterimol/L: 18.9239 
 
 Surface and Volume Properties
  Accessible surface: 686.677  Positive charged surface: 420.086  Negative charged surface: 257.914  Volume: 382.25
  Hydrophobic surface: 531.813  Hydrophilic surface: 154.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.