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ENAMINE-ZINC05693784

 MMsINC code: MMs01634286
Type: Neutral
Formula: C17H26N4O4
SMILES:   OCCNc1ccc([N+](=O)[O-])cc1NCC(=O)NC1CCCCC1C
InChI:   InChI=1/C17H26N4O4/c1-12-4-2-3-5-14(12)20-17(23)11-19-16-10-13(21(24)25)6-7-15(16)18-8-9-22/h6-7,10,12,14,18-19,22H,2-5,8-9,11H2,1H3,(H,20,23)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.419 g/mol  logS: -3.41097  SlogP: 2.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533497  Sterimol/B1: 2.19481  Sterimol/B2: 5.40216  Sterimol/B3: 5.56683
  Sterimol/B4: 7.67025  Sterimol/L: 16.2066 
 
 Surface and Volume Properties
  Accessible surface: 636.651  Positive charged surface: 430.61  Negative charged surface: 206.041  Volume: 336.25
  Hydrophobic surface: 422.139  Hydrophilic surface: 214.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.