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CHEMBLOCK-ZINC04625675

 MMsINC code: MMs00565522
Type: Neutral
Formula: C19H28N4O3
SMILES:   O=C(NC(CC)C12CC3CC(C1)CC(C2)C3)Cn1c(ncc1[N+](=O)[O-])C
InChI:   InChI=1/C19H28N4O3/c1-3-16(19-7-13-4-14(8-19)6-15(5-13)9-19)21-17(24)11-22-12(2)20-10-18(22)23(25)26/h10,13-16H,3-9,11H2,1-2H3,(H,21,24)/t13-,14+,15-,16-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=73.5591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -5.39616  SlogP: 3.47732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109283  Sterimol/B1: 2.5722  Sterimol/B2: 2.81155  Sterimol/B3: 4.92783
  Sterimol/B4: 7.87578  Sterimol/L: 15.6653 
 
 Surface and Volume Properties
  Accessible surface: 576.493  Positive charged surface: 398.534  Negative charged surface: 177.959  Volume: 343.875
  Hydrophobic surface: 461.461  Hydrophilic surface: 115.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.