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CHEMDIV-ZINC01795342

 MMsINC code: MMs00868400
Type: Neutral
Formula: C17H21N5O2
SMILES:   OCCCc1nc2n(n1)C(C(C(=O)N)C(N2)=C)c1cc(ccc1)C
InChI:   InChI=1/C17H21N5O2/c1-10-5-3-6-12(9-10)15-14(16(18)24)11(2)19-17-20-13(7-4-8-23)21-22(15)17/h3,5-6,9,14-15,23H,2,4,7-8H2,1H3,(H2,18,24)(H,19,20,21)/t14-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=68.4665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.388 g/mol  logS: -3.12915  SlogP: 1.23699  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.174522  Sterimol/B1: 2.0969  Sterimol/B2: 3.02571  Sterimol/B3: 5.48977
  Sterimol/B4: 10.2046  Sterimol/L: 13.6951 
 
 Surface and Volume Properties
  Accessible surface: 593.961  Positive charged surface: 406.89  Negative charged surface: 187.071  Volume: 314
  Hydrophobic surface: 364.806  Hydrophilic surface: 229.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.