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IFLAB-ZINC05259304

 MMsINC code: MMs02088196
Type: Neutral
Formula: C19H18N4O2
SMILES:   o1cccc1C(=O)Nc1ccc(cc1)-c1nnc(N2CCCC2)cc1
InChI:   InChI=1/C19H18N4O2/c24-19(17-4-3-13-25-17)20-15-7-5-14(6-8-15)16-9-10-18(22-21-16)23-11-1-2-12-23/h3-10,13H,1-2,11-12H2,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.86 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.379 g/mol  logS: -5.02735  SlogP: 3.5891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014327  Sterimol/B1: 3.2118  Sterimol/B2: 3.31756  Sterimol/B3: 3.52215
  Sterimol/B4: 4.51292  Sterimol/L: 20.7832 
 
 Surface and Volume Properties
  Accessible surface: 597.514  Positive charged surface: 356.123  Negative charged surface: 235.527  Volume: 317.625
  Hydrophobic surface: 489.114  Hydrophilic surface: 108.4
 
 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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Ions/Tautomers related molecules: no related molecules available.