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ENAMINE-ZINC02630945

 MMsINC code: MMs01262158
Type: Ionized
Formula: C26H36NO4+
SMILES:   O(C)c1ccc(cc1)C(OCC(O)C[NH2+]CCC=1CCCCC=1)c1ccc(OC)cc1
InChI:   InChI=1/C26H35NO4/c1-29-24-12-8-21(9-13-24)26(22-10-14-25(30-2)15-11-22)31-19-23(28)18-27-17-16-20-6-4-3-5-7-20/h6,8-15,23,26-28H,3-5,7,16-19H2,1-2H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.577 g/mol  logS: -4.8771  SlogP: 3.7201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483961  Sterimol/B1: 2.31659  Sterimol/B2: 2.56681  Sterimol/B3: 5.54089
  Sterimol/B4: 12.2094  Sterimol/L: 22.1403 
 
 Surface and Volume Properties
  Accessible surface: 812.094  Positive charged surface: 630.713  Negative charged surface: 181.381  Volume: 454
  Hydrophobic surface: 724.971  Hydrophilic surface: 87.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01262157
ENAMINE-ZINC02630945