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CHEMBRIDGE-ZINC04977928

 MMsINC code: MMs00816786
Type: Neutral
Formula: C19H22N4O4
SMILES:   O(C)c1cc(NC(=O)c2cc([N+](=O)[O-])c(N3CCN(CC3)C)cc2)ccc1
InChI:   InChI=1/C19H22N4O4/c1-21-8-10-22(11-9-21)17-7-6-14(12-18(17)23(25)26)19(24)20-15-4-3-5-16(13-15)27-2/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)=185.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -4.16962  SlogP: 2.6075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321498  Sterimol/B1: 3.36678  Sterimol/B2: 3.7054  Sterimol/B3: 4.01277
  Sterimol/B4: 6.22259  Sterimol/L: 19.8578 
 
 Surface and Volume Properties
  Accessible surface: 627.312  Positive charged surface: 434.582  Negative charged surface: 192.729  Volume: 345.625
  Hydrophobic surface: 501.547  Hydrophilic surface: 125.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00816787
CHEMBRIDGE-ZINC04977928