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IBS-ZINC05499221

 MMsINC code: MMs01953772
Type: Neutral
Formula: C25H36ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(CCC(C)C)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C25H36ClNO/c1-18(2)6-7-23(22-10-14-25(15-11-22)28-19(3)4)16-17-27-20(5)21-8-12-24(26)13-9-21/h8-15,18-20,23,27H,6-7,16-17H2,1-5H3/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.022 g/mol  logS: -7.49892  SlogP: 7.4834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101856  Sterimol/B1: 2.48737  Sterimol/B2: 3.68036  Sterimol/B3: 5.15772
  Sterimol/B4: 11.1689  Sterimol/L: 18.3936 
 
 Surface and Volume Properties
  Accessible surface: 764.697  Positive charged surface: 484.884  Negative charged surface: 279.814  Volume: 434
  Hydrophobic surface: 648.202  Hydrophilic surface: 116.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01953773
IBS-ZINC05499221