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ENAMINE-ZINC06082908

 MMsINC code: MMs01653218
Type: Neutral
Formula: C24H33ClNO3+
SMILES:   Clc1ccc(cc1)C(OCC(O)C[NH+](Cc1ccccc1O)C1CCCCC1)C
InChI:   InChI=1/C24H32ClNO3/c1-18(19-11-13-21(25)14-12-19)29-17-23(27)16-26(22-8-3-2-4-9-22)15-20-7-5-6-10-24(20)28/h5-7,10-14,18,22-23,27-28H,2-4,8-9,15-17H2,1H3/p+1/t18-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.985 g/mol  logS: -5.11063  SlogP: 4.2638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151815  Sterimol/B1: 2.29614  Sterimol/B2: 4.35646  Sterimol/B3: 7.33255
  Sterimol/B4: 9.0953  Sterimol/L: 17.4576 
 
 Surface and Volume Properties
  Accessible surface: 732.881  Positive charged surface: 482.618  Negative charged surface: 250.264  Volume: 424.125
  Hydrophobic surface: 666.076  Hydrophilic surface: 66.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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


MMs01653219
ENAMINE-ZINC06082908