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ASINEX-ZINC04969558

 MMsINC code: MMs00418544
Type: Tautomer
Formula: C19H25N5
SMILES:   n12nc(cc1N=C(C=C2NCCCN(C)C)C)-c1cc(ccc1)C
InChI:   InChI=1/C19H25N5/c1-14-7-5-8-16(11-14)17-13-19-21-15(2)12-18(24(19)22-17)20-9-6-10-23(3)4/h5,7-8,11-13,20H,6,9-10H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.444 g/mol  logS: -4.00106  SlogP: 3.30422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188629  Sterimol/B1: 1.969  Sterimol/B2: 2.72744  Sterimol/B3: 3.55856
  Sterimol/B4: 11.3757  Sterimol/L: 17.9916 
 
 Surface and Volume Properties
  Accessible surface: 647.15  Positive charged surface: 461.12  Negative charged surface: 186.03  Volume: 339.75
  Hydrophobic surface: 591.185  Hydrophilic surface: 55.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00418543
ASINEX-ZINC04969558