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ASINEX-ZINC02215115

MMsINC code: MMs00265473

Type: Ionized
Formula: C19H25N4O2+
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2C)N2CC[NH+](CC2)CC)C1
InChI:   InChI=1/C19H24N4O2/c1-3-22-6-8-23(9-7-22)19-20-13(2)18-15(21-19)11-14(12-16(18)24)17-5-4-10-25-17/h4-5,10,14H,3,6-9,11-12H2,1-2H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=52.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -3.45895  SlogP: 1.01549  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447582  Sterimol/B1: 2.95558  Sterimol/B2: 3.61528  Sterimol/B3: 3.64476
  Sterimol/B4: 8.26827  Sterimol/L: 17.4835 
 
 Surface and Volume Properties
  Accessible surface: 615.536  Positive charged surface: 458.005  Negative charged surface: 157.531  Volume: 341.5
  Hydrophobic surface: 503.79  Hydrophilic surface: 111.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs00265472
ASINEX-ZINC02215115