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ENAMINE-ZINC03445172

 MMsINC code: MMs01446848
Type: Neutral
Formula: C17H26N4O4
SMILES:   O=C(Nc1cc([N+](=O)[O-])c(cc1)C)CN(CC(=O)NC(C)(C)C)CC
InChI:   InChI=1/C17H26N4O4/c1-6-20(11-16(23)19-17(3,4)5)10-15(22)18-13-8-7-12(2)14(9-13)21(24)25/h7-9H,6,10-11H2,1-5H3,(H,18,22)(H,19,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.419 g/mol  logS: -3.91697  SlogP: 2.07832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902421  Sterimol/B1: 2.47779  Sterimol/B2: 4.14212  Sterimol/B3: 4.97154
  Sterimol/B4: 8.50533  Sterimol/L: 17.9812 
 
 Surface and Volume Properties
  Accessible surface: 639.992  Positive charged surface: 409.203  Negative charged surface: 230.789  Volume: 341.625
  Hydrophobic surface: 434.216  Hydrophilic surface: 205.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01446849
ENAMINE-ZINC03445172