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PUBCHEM-ZINC00240955

 MMsINC code: MMs02644694
Type: Neutral
Formula: C17H25N3O3
SMILES:   O=C(N(CC)CC)C1CCCN(C1)Cc1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C17H25N3O3/c1-3-19(4-2)17(21)15-8-6-10-18(13-15)12-14-7-5-9-16(11-14)20(22)23/h5,7,9,11,15H,3-4,6,8,10,12-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.405 g/mol  logS: -3.07642  SlogP: 2.9416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0960423  Sterimol/B1: 2.96169  Sterimol/B2: 3.378  Sterimol/B3: 4.37619
  Sterimol/B4: 5.81208  Sterimol/L: 17.3818 
 
 Surface and Volume Properties
  Accessible surface: 572.289  Positive charged surface: 360.859  Negative charged surface: 211.431  Volume: 317.625
  Hydrophobic surface: 419.057  Hydrophilic surface: 153.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02644695
PUBCHEM-ZINC00240955