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PUBCHEM-ZINC00238589

 MMsINC code: MMs02643953
Type: Neutral
Formula: C17H25N3O3
SMILES:   O=C(N(CC)CC)C1CCCN(C1)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H25N3O3/c1-3-19(4-2)17(21)15-6-5-11-18(13-15)12-14-7-9-16(10-8-14)20(22)23/h7-10,15H,3-6,11-13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0586 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: 0.0885645  Sterimol/B1: 2.51164  Sterimol/B2: 3.68952  Sterimol/B3: 4.45481
  Sterimol/B4: 5.91543  Sterimol/L: 17.9411 
 
 Surface and Volume Properties
  Accessible surface: 581.513  Positive charged surface: 368.283  Negative charged surface: 213.23  Volume: 315.75
  Hydrophobic surface: 424.845  Hydrophilic surface: 156.668
 
 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


MMs02643954
PUBCHEM-ZINC00238589