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ASINEX-ZINC04169564

 MMsINC code: MMs00314409
Type: Neutral
Formula: C20H23N5O
SMILES:   O=C(Nc1cc(C)c(cc1)C)C(Cc1ccc(cc1)CC)c1[nH]nnn1
InChI:   InChI=1/C20H23N5O/c1-4-15-6-8-16(9-7-15)12-18(19-22-24-25-23-19)20(26)21-17-10-5-13(2)14(3)11-17/h5-11,18H,4,12H2,1-3H3,(H,21,26)(H,22,23,24,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.438 g/mol  logS: -4.83965  SlogP: 3.34388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0297128  Sterimol/B1: 2.84268  Sterimol/B2: 3.4608  Sterimol/B3: 3.71068
  Sterimol/B4: 5.79783  Sterimol/L: 19.7003 
 
 Surface and Volume Properties
  Accessible surface: 630.508  Positive charged surface: 358.65  Negative charged surface: 241.556  Volume: 348.25
  Hydrophobic surface: 510.627  Hydrophilic surface: 119.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00314410
ASINEX-ZINC04169564