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IFLAB-ZINC04305309

 MMsINC code: MMs02038353
Type: Neutral
Formula: C24H39ClN2O2
SMILES:   Clc1ccc(cc1)CN1CCN(CC1)CC(O)COC1CC(CCC1C(C)C)C
InChI:   InChI=1/C24H39ClN2O2/c1-18(2)23-9-4-19(3)14-24(23)29-17-22(28)16-27-12-10-26(11-13-27)15-20-5-7-21(25)8-6-20/h5-8,18-19,22-24,28H,4,9-17H2,1-3H3/t19-,22+,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.041 g/mol  logS: -5.19602  SlogP: 4.5623  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479295  Sterimol/B1: 2.4376  Sterimol/B2: 3.64415  Sterimol/B3: 4.76948
  Sterimol/B4: 8.00054  Sterimol/L: 19.673 
 
 Surface and Volume Properties
  Accessible surface: 747.23  Positive charged surface: 524.402  Negative charged surface: 222.827  Volume: 439.25
  Hydrophobic surface: 642.656  Hydrophilic surface: 104.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02038354
IFLAB-ZINC04305309