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ENAMINE-ZINC06560883

 MMsINC code: MMs01674574
Type: Neutral
Formula: C22H27N2O3+
SMILES:   o1cccc1C([NH+]1CCCCC1)CNC(=O)Cc1c2c(oc1)cc(cc2)C
InChI:   InChI=1/C22H26N2O3/c1-16-7-8-18-17(15-27-21(18)12-16)13-22(25)23-14-19(20-6-5-11-26-20)24-9-3-2-4-10-24/h5-8,11-12,15,19H,2-4,9-10,13-14H2,1H3,(H,23,25)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -5.65885  SlogP: 2.89849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166597  Sterimol/B1: 3.42677  Sterimol/B2: 3.98926  Sterimol/B3: 5.46082
  Sterimol/B4: 7.28683  Sterimol/L: 16.6622 
 
 Surface and Volume Properties
  Accessible surface: 628.28  Positive charged surface: 430.772  Negative charged surface: 194.72  Volume: 373.125
  Hydrophobic surface: 577.599  Hydrophilic surface: 50.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs01674575
ENAMINE-ZINC06560883