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ENAMINE-ZINC03290995

 MMsINC code: MMs01353290
Type: Ionized
Formula: C22H26N3O4+
SMILES:   o1c2cc(NC(=O)C([NH+]3CCN(CC3)C(=O)C)C)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C22H25N3O4/c1-14(24-8-10-25(11-9-24)15(2)26)22(27)23-18-13-20-17(12-21(18)28-3)16-6-4-5-7-19(16)29-20/h4-7,12-14H,8-11H2,1-3H3,(H,23,27)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.5786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -5.35285  SlogP: 1.6686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349012  Sterimol/B1: 2.83841  Sterimol/B2: 4.21702  Sterimol/B3: 4.50314
  Sterimol/B4: 7.94807  Sterimol/L: 20.5525 
 
 Surface and Volume Properties
  Accessible surface: 684.441  Positive charged surface: 477.442  Negative charged surface: 195.846  Volume: 387.125
  Hydrophobic surface: 574.264  Hydrophilic surface: 110.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01353289
ENAMINE-ZINC03290995