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PUBCHEM-ZINC02457541

 MMsINC code: MMs02888153
Type: Neutral
Formula: C19H24N4O6
SMILES:   O1c2cc(C(N3CCN(CC3)C=O)C(=O)NC3CCCC3)c([N+](=O)[O-])cc2OC1
InChI:   InChI=1/C19H24N4O6/c24-11-21-5-7-22(8-6-21)18(19(25)20-13-3-1-2-4-13)14-9-16-17(29-12-28-16)10-15(14)23(26)27/h9-11,13,18H,1-8,12H2,(H,20,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.423 g/mol  logS: -3.24185  SlogP: 1.2929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210672  Sterimol/B1: 3.82803  Sterimol/B2: 5.64919  Sterimol/B3: 5.98434
  Sterimol/B4: 8.60053  Sterimol/L: 13.1583 
 
 Surface and Volume Properties
  Accessible surface: 627.063  Positive charged surface: 443.965  Negative charged surface: 183.098  Volume: 360.5
  Hydrophobic surface: 434.851  Hydrophilic surface: 192.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02888154
PUBCHEM-ZINC02457541