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CHEMDIV-ZINC06799744

 MMsINC code: MMs01028223
Type: Neutral
Formula: C17H22N4O2
SMILES:   O=C1N(N=Cn2c1ccc2)C(C(=O)NCCC=1CCCCC=1)C
InChI:   InChI=1/C17H22N4O2/c1-13(16(22)18-10-9-14-6-3-2-4-7-14)21-17(23)15-8-5-11-20(15)12-19-21/h5-6,8,11-13H,2-4,7,9-10H2,1H3,(H,18,22)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=67.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.389 g/mol  logS: -3.02142  SlogP: 2.1305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678109  Sterimol/B1: 2.10085  Sterimol/B2: 3.14784  Sterimol/B3: 4.68855
  Sterimol/B4: 6.36071  Sterimol/L: 18.5035 
 
 Surface and Volume Properties
  Accessible surface: 586.766  Positive charged surface: 397.362  Negative charged surface: 189.404  Volume: 309.375
  Hydrophobic surface: 430.998  Hydrophilic surface: 155.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.