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IBS-ZINC02444412

 MMsINC code: MMs01866589
Type: Neutral
Formula: C23H32ClNO
SMILES:   Clc1ccc(cc1)C(NCCC(CCC(C)C)c1ccc(OC)cc1)C
InChI:   InChI=1/C23H32ClNO/c1-17(2)5-6-21(20-9-13-23(26-4)14-10-20)15-16-25-18(3)19-7-11-22(24)12-8-19/h7-14,17-18,21,25H,5-6,15-16H2,1-4H3/t18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.968 g/mol  logS: -6.8445  SlogP: 6.7048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102645  Sterimol/B1: 2.45715  Sterimol/B2: 4.0186  Sterimol/B3: 4.87512
  Sterimol/B4: 10.0925  Sterimol/L: 18.5721 
 
 Surface and Volume Properties
  Accessible surface: 719.116  Positive charged surface: 463.715  Negative charged surface: 255.4  Volume: 397.125
  Hydrophobic surface: 639.303  Hydrophilic surface: 79.813
 
 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: 1
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Ions/Tautomers related molecules


MMs01866590
IBS-ZINC02444412