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ENAMINE-ZINC06566398

 MMsINC code: MMs01675434
Type: Tautomer
Formula: C23H32N4O3
SMILES:   O=C(Nc1ccc(cc1[N+](=O)[O-])C)C(NCCN(C(C)C)C(C)C)c1ccccc1
InChI:   InChI=1/C23H32N4O3/c1-16(2)26(17(3)4)14-13-24-22(19-9-7-6-8-10-19)23(28)25-20-12-11-18(5)15-21(20)27(29)30/h6-12,15-17,22,24H,13-14H2,1-5H3,(H,25,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -5.59269  SlogP: 4.38692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116438  Sterimol/B1: 2.55426  Sterimol/B2: 3.11195  Sterimol/B3: 6.03185
  Sterimol/B4: 9.80127  Sterimol/L: 18.1333 
 
 Surface and Volume Properties
  Accessible surface: 731.386  Positive charged surface: 436.066  Negative charged surface: 295.32  Volume: 415.125
  Hydrophobic surface: 555.196  Hydrophilic surface: 176.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01675433
ENAMINE-ZINC06566398