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PUBCHEM-ZINC06383057

 MMsINC code: MMs03698538
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-/m1/s1

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Potential Energy
Epot(MMFF94)=132.835 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: 0.105135  Sterimol/B1: 2.70351  Sterimol/B2: 3.36209  Sterimol/B3: 4.96034
  Sterimol/B4: 6.73096  Sterimol/L: 17.7061 
 
 Surface and Volume Properties
  Accessible surface: 599.134  Positive charged surface: 428.357  Negative charged surface: 170.776  Volume: 319.125
  Hydrophobic surface: 433.468  Hydrophilic surface: 165.666
 
 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.