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ASINEX-ZINC04181510

 MMsINC code: MMs00315641
Type: Ionized
Formula: C16H25N4O4+
SMILES:   O1CCN(CC1)c1cc(N2CC[NH+](CC2)CCO)ccc1[N+](=O)[O-]
InChI:   InChI=1/C16H24N4O4/c21-10-7-17-3-5-18(6-4-17)14-1-2-15(20(22)23)16(13-14)19-8-11-24-12-9-19/h1-2,13,21H,3-12H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.4 g/mol  logS: -2.14121  SlogP: -0.8714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658017  Sterimol/B1: 2.81559  Sterimol/B2: 2.93234  Sterimol/B3: 4.1702
  Sterimol/B4: 7.31501  Sterimol/L: 16.1983 
 
 Surface and Volume Properties
  Accessible surface: 573.879  Positive charged surface: 446.654  Negative charged surface: 127.226  Volume: 322.625
  Hydrophobic surface: 411.164  Hydrophilic surface: 162.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs00315640
ASINEX-ZINC04181510