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ASINEX-ZINC04179195

 MMsINC code: MMs00315479
Type: Neutral
Formula: C14H22N4O3
SMILES:   OC(CNc1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-])C
InChI:   InChI=1/C14H22N4O3/c1-11(19)10-15-13-9-12(3-4-14(13)18(20)21)17-7-5-16(2)6-8-17/h3-4,9,11,15,19H,5-8,10H2,1-2H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.355 g/mol  logS: -2.07038  SlogP: 1.1393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401062  Sterimol/B1: 2.08991  Sterimol/B2: 2.61791  Sterimol/B3: 3.61648
  Sterimol/B4: 8.93486  Sterimol/L: 15.1807 
 
 Surface and Volume Properties
  Accessible surface: 534.977  Positive charged surface: 384.449  Negative charged surface: 150.528  Volume: 280.625
  Hydrophobic surface: 372.661  Hydrophilic surface: 162.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00315480
ASINEX-ZINC04179195