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CHEMBRIDGE-ZINC04063608

 MMsINC code: MMs00761125
Type: Neutral
Formula: C19H28N4O3
SMILES:   O=C(N(C)C1CCN(CC1)C)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1
InChI:   InChI=1/C19H28N4O3/c1-20-12-8-16(9-13-20)21(2)19(24)15-6-7-17(18(14-15)23(25)26)22-10-4-3-5-11-22/h6-7,14,16H,3-5,8-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -3.34708  SlogP: 2.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497654  Sterimol/B1: 3.14078  Sterimol/B2: 3.68636  Sterimol/B3: 3.72845
  Sterimol/B4: 6.47147  Sterimol/L: 18.9945 
 
 Surface and Volume Properties
  Accessible surface: 612.853  Positive charged surface: 461.321  Negative charged surface: 151.532  Volume: 353
  Hydrophobic surface: 506.302  Hydrophilic surface: 106.551
 
 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


MMs00761126
CHEMBRIDGE-ZINC04063608