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CHEMDIV-ZINC02907832

 MMsINC code: MMs00888823
Type: Ionized
Formula: C24H34NO2+
SMILES:   O1CC[NH+](CC1)CC(C(O)(C(C)C)c1ccc(cc1)CC)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-4-20-10-12-22(13-11-20)24(26,19(2)3)23(21-8-6-5-7-9-21)18-25-14-16-27-17-15-25/h5-13,19,23,26H,4,14-18H2,1-3H3/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.7447  SlogP: 3.10297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162243  Sterimol/B1: 3.5936  Sterimol/B2: 5.54099  Sterimol/B3: 6.29325
  Sterimol/B4: 6.34039  Sterimol/L: 17.3632 
 
 Surface and Volume Properties
  Accessible surface: 648.742  Positive charged surface: 479.912  Negative charged surface: 168.829  Volume: 405.375
  Hydrophobic surface: 554.327  Hydrophilic surface: 94.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00888822
CHEMDIV-ZINC02907832