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PUBCHEM-ZINC06383058

 MMsINC code: MMs03698539
Type: Neutral
Formula: C17H21N5O3
SMILES:   OCC(NC(=O)c1[nH]cnc1)C(=O)N1CCN(CC1)c1ccccc1
InChI:   InChI=1/C17H21N5O3/c23-11-15(20-16(24)14-10-18-12-19-14)17(25)22-8-6-21(7-9-22)13-4-2-1-3-5-13/h1-5,10,12,15,23H,6-9,11H2,(H,18,19)(H,20,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=132.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.387 g/mol  logS: -2.02278  SlogP: -0.1508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102643  Sterimol/B1: 2.72967  Sterimol/B2: 3.40963  Sterimol/B3: 4.84458
  Sterimol/B4: 6.60932  Sterimol/L: 17.8705 
 
 Surface and Volume Properties
  Accessible surface: 591.543  Positive charged surface: 425.997  Negative charged surface: 165.547  Volume: 320.5
  Hydrophobic surface: 426.085  Hydrophilic surface: 165.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.