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ENAMINE-ZINC03417580

 MMsINC code: MMs01429857
Type: Neutral
Formula: C23H27N2O3+
SMILES:   o1c2c(cc1C(=O)NCC([NH+]1CCCCC1)c1ccc(OC)cc1)cccc2
InChI:   InChI=1/C23H26N2O3/c1-27-19-11-9-17(10-12-19)20(25-13-5-2-6-14-25)16-24-23(26)22-15-18-7-3-4-8-21(18)28-22/h3-4,7-12,15,20H,2,5-6,13-14,16H2,1H3,(H,24,26)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.57519  SlogP: 3.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097354  Sterimol/B1: 2.35889  Sterimol/B2: 3.89283  Sterimol/B3: 4.4716
  Sterimol/B4: 9.34798  Sterimol/L: 18.3034 
 
 Surface and Volume Properties
  Accessible surface: 671.871  Positive charged surface: 487.468  Negative charged surface: 178.365  Volume: 386
  Hydrophobic surface: 607.921  Hydrophilic surface: 63.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01429858
ENAMINE-ZINC03417580