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PUBCHEM-ZINC06547189

 MMsINC code: MMs03790412
Type: Neutral
Formula: C23H28N4O4
SMILES:   O=C(NC(C(C)C)C(=O)N1CCN(CC1)c1ccc([N+](=O)[O-])cc1)c1cc(ccc1
)C
InChI:   InChI=1/C23H28N4O4/c1-16(2)21(24-22(28)18-6-4-5-17(3)15-18)23(29)26-13-11-25(12-14-26)19-7-9-20(10-8-19)27(30)31/h4-10,15-16,21H,11-14H2,1-3H3,(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -5.46308  SlogP: 3.00642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492377  Sterimol/B1: 2.55766  Sterimol/B2: 3.15814  Sterimol/B3: 5.38055
  Sterimol/B4: 5.49423  Sterimol/L: 22.3214 
 
 Surface and Volume Properties
  Accessible surface: 705.437  Positive charged surface: 401.483  Negative charged surface: 303.955  Volume: 405.5
  Hydrophobic surface: 532.551  Hydrophilic surface: 172.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.