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CHEMBRIDGE-ZINC04989515

 MMsINC code: MMs00821790
Type: Neutral
Formula: C14H23N3O2
SMILES:   O=[N+]([O-])c1cc(ccc1)CN(CCN(CC)CC)C
InChI:   InChI=1/C14H23N3O2/c1-4-16(5-2)10-9-15(3)12-13-7-6-8-14(11-13)17(18)19/h6-8,11H,4-5,9-10,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.357 g/mol  logS: -2.59887  SlogP: 2.6348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719364  Sterimol/B1: 2.06488  Sterimol/B2: 2.74344  Sterimol/B3: 4.19847
  Sterimol/B4: 6.56612  Sterimol/L: 16.0174 
 
 Surface and Volume Properties
  Accessible surface: 534.603  Positive charged surface: 353.189  Negative charged surface: 181.413  Volume: 274.25
  Hydrophobic surface: 401.528  Hydrophilic surface: 133.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00821791
CHEMBRIDGE-ZINC04989515