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ENAMINE-ZINC04900842

 MMsINC code: MMs01563133
Type: Neutral
Formula: C23H28N4O4
SMILES:   O=C(N(CC(=O)Nc1ccc(cc1)C)C)c1cc([N+](=O)[O-])c(N2CCC(CC2)C)c
c1
InChI:   InChI=1/C23H28N4O4/c1-16-4-7-19(8-5-16)24-22(28)15-25(3)23(29)18-6-9-20(21(14-18)27(30)31)26-12-10-17(2)11-13-26/h4-9,14,17H,10-13,15H2,1-3H3,(H,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.501 g/mol  logS: -5.88238  SlogP: 3.85022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432096  Sterimol/B1: 2.38429  Sterimol/B2: 3.32707  Sterimol/B3: 4.96481
  Sterimol/B4: 7.70552  Sterimol/L: 21.483 
 
 Surface and Volume Properties
  Accessible surface: 714.659  Positive charged surface: 468.013  Negative charged surface: 246.647  Volume: 406.75
  Hydrophobic surface: 548.156  Hydrophilic surface: 166.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.