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ASINEX-ZINC04387142

 MMsINC code: MMs00331987
Type: Neutral
Formula: C19H18N4O3
SMILES:   O(C)c1ccc(cc1NC(=O)C1n2c3c(nc2NC(=O)C1)cccc3)C
InChI:   InChI=1/C19H18N4O3/c1-11-7-8-16(26-2)13(9-11)20-18(25)15-10-17(24)22-19-21-12-5-3-4-6-14(12)23(15)19/h3-9,15H,10H2,1-2H3,(H,20,25)(H,21,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.378 g/mol  logS: -5.05391  SlogP: 2.97082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194753  Sterimol/B1: 2.444  Sterimol/B2: 3.32494  Sterimol/B3: 6.87398
  Sterimol/B4: 7.9423  Sterimol/L: 13.7232 
 
 Surface and Volume Properties
  Accessible surface: 584.481  Positive charged surface: 369.233  Negative charged surface: 215.248  Volume: 323.625
  Hydrophobic surface: 438.71  Hydrophilic surface: 145.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.