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CHEMBRIDGE-ZINC04997416

 MMsINC code: MMs00824476
Type: Neutral
Formula: C19H22N4O3
SMILES:   O=C(Nc1cc(ccc1)C)c1cc([N+](=O)[O-])c(N2CCN(CC2)C)cc1
InChI:   InChI=1/C19H22N4O3/c1-14-4-3-5-16(12-14)20-19(24)15-6-7-17(18(13-15)23(25)26)22-10-8-21(2)9-11-22/h3-7,12-13H,8-11H2,1-2H3,(H,20,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.41 g/mol  logS: -4.59316  SlogP: 2.90732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339432  Sterimol/B1: 2.10578  Sterimol/B2: 3.12041  Sterimol/B3: 4.16878
  Sterimol/B4: 7.70835  Sterimol/L: 19.2188 
 
 Surface and Volume Properties
  Accessible surface: 607.077  Positive charged surface: 398.768  Negative charged surface: 208.309  Volume: 337.375
  Hydrophobic surface: 491.505  Hydrophilic surface: 115.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00824477
CHEMBRIDGE-ZINC04997416