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CHEMBRIDGE-ZINC04846195

 MMsINC code: MMs00802875
Type: Neutral
Formula: C24H31N3O4
SMILES:   O(CC(NC(=O)c1cc([N+](=O)[O-])c(N2CCCCC2)cc1)C)c1ccc(cc1)C(C)
C
InChI:   InChI=1/C24H31N3O4/c1-17(2)19-7-10-21(11-8-19)31-16-18(3)25-24(28)20-9-12-22(23(15-20)27(29)30)26-13-5-4-6-14-26/h7-12,15,17-18H,4-6,13-14,16H2,1-3H3,(H,25,28)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -6.67909  SlogP: 4.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422148  Sterimol/B1: 2.17244  Sterimol/B2: 2.54011  Sterimol/B3: 4.9536
  Sterimol/B4: 8.9494  Sterimol/L: 20.3972 
 
 Surface and Volume Properties
  Accessible surface: 749.254  Positive charged surface: 485.51  Negative charged surface: 263.744  Volume: 423
  Hydrophobic surface: 580.157  Hydrophilic surface: 169.097
 
 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.