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CHEMDIV-ZINC02466020

 MMsINC code: MMs00878296
Type: Neutral
Formula: C19H20N4O3
SMILES:   o1nc(c2CCc3cc(OC)ccc3-c12)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C19H20N4O3/c1-25-14-4-6-15-13(11-14)3-5-16-17(22-26-18(15)16)19(24)21-7-2-9-23-10-8-20-12-23/h4,6,8,10-12H,2-3,5,7,9H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=78.4831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.394 g/mol  logS: -3.80253  SlogP: 2.73174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017741  Sterimol/B1: 2.97908  Sterimol/B2: 3.54499  Sterimol/B3: 3.6427
  Sterimol/B4: 5.46055  Sterimol/L: 22.1424 
 
 Surface and Volume Properties
  Accessible surface: 634.048  Positive charged surface: 466.278  Negative charged surface: 167.769  Volume: 332.875
  Hydrophobic surface: 511.317  Hydrophilic surface: 122.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.