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KEYORGANICS-ZINC04025099

 MMsINC code: MMs02117301
Type: Neutral
Formula: C19H17N3O2
SMILES:   o1c2c(cc1C(=O)NCCCn1ccnc1)c1c(cc2)cccc1
InChI:   InChI=1/C19H17N3O2/c23-19(21-8-3-10-22-11-9-20-13-22)18-12-16-15-5-2-1-4-14(15)6-7-17(16)24-18/h1-2,4-7,9,11-13H,3,8,10H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.364 g/mol  logS: -5.50148  SlogP: 3.869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168977  Sterimol/B1: 3.4622  Sterimol/B2: 3.75312  Sterimol/B3: 4.18788
  Sterimol/B4: 4.76335  Sterimol/L: 19.9548 
 
 Surface and Volume Properties
  Accessible surface: 601.022  Positive charged surface: 384.796  Negative charged surface: 199.021  Volume: 308.375
  Hydrophobic surface: 506.169  Hydrophilic surface: 94.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.