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ASINEX-ZINC01365578

 MMsINC code: MMs00248632
Type: Neutral
Formula: C21H24N6O2
SMILES:   O=C(Nc1ccccc1-c1nn(nn1)CC(=O)Nc1ccc(cc1)CC)CCC
InChI:   InChI=1/C21H24N6O2/c1-3-7-19(28)23-18-9-6-5-8-17(18)21-24-26-27(25-21)14-20(29)22-16-12-10-15(4-2)11-13-16/h5-6,8-13H,3-4,7,14H2,1-2H3,(H,22,29)(H,23,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.9846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.463 g/mol  logS: -5.82714  SlogP: 3.54617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657802  Sterimol/B1: 2.08912  Sterimol/B2: 3.49038  Sterimol/B3: 5.56404
  Sterimol/B4: 9.9733  Sterimol/L: 21.3221 
 
 Surface and Volume Properties
  Accessible surface: 718.804  Positive charged surface: 454.054  Negative charged surface: 264.75  Volume: 381.5
  Hydrophobic surface: 546.788  Hydrophilic surface: 172.016
 
 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.