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CHEMBRIDGE-ZINC04724458

 MMsINC code: MMs00780029
Type: Neutral
Formula: C15H23N3O2
SMILES:   O=[N+]([O-])c1ccc(cc1)CN1CCN(CC1)C(CC)C
InChI:   InChI=1/C15H23N3O2/c1-3-13(2)17-10-8-16(9-11-17)12-14-4-6-15(7-5-14)18(19)20/h4-7,13H,3,8-12H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.368 g/mol  logS: -2.94948  SlogP: 2.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131513  Sterimol/B1: 2.41528  Sterimol/B2: 3.04229  Sterimol/B3: 5.40984
  Sterimol/B4: 6.01382  Sterimol/L: 15.2226 
 
 Surface and Volume Properties
  Accessible surface: 523.437  Positive charged surface: 340.242  Negative charged surface: 183.194  Volume: 280.625
  Hydrophobic surface: 392.902  Hydrophilic surface: 130.535
 
 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


MMs00780030
CHEMBRIDGE-ZINC04724458