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CHEMBRIDGE-ZINC04978490

 MMsINC code: MMs00817191
Type: Neutral
Formula: C17H25N3O3
SMILES:   O=C(N(CC)CC)C1CCCN(C1)Cc1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C17H25N3O3/c1-3-19(4-2)17(21)15-9-7-11-18(13-15)12-14-8-5-6-10-16(14)20(22)23/h5-6,8,10,15H,3-4,7,9,11-13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6116 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: 0.114979  Sterimol/B1: 2.61934  Sterimol/B2: 3.32352  Sterimol/B3: 4.41997
  Sterimol/B4: 7.08185  Sterimol/L: 15.4883 
 
 Surface and Volume Properties
  Accessible surface: 557.689  Positive charged surface: 365.434  Negative charged surface: 192.256  Volume: 316.75
  Hydrophobic surface: 431.592  Hydrophilic surface: 126.097
 
 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


MMs00817192
CHEMBRIDGE-ZINC04978490