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IBS-ZINC02238573

 MMsINC code: MMs01812556
Type: Ionized
Formula: C24H34NO+
SMILES:   O1CCC(CC1C(C)C)(CC[NH2+]Cc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C24H33NO/c1-19(2)23-17-24(14-16-26-23,22-11-9-20(3)10-12-22)13-15-25-18-21-7-5-4-6-8-21/h4-12,19,23,25H,13-18H2,1-3H3/p+1/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.542 g/mol  logS: -4.78094  SlogP: 4.48792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138743  Sterimol/B1: 2.12174  Sterimol/B2: 3.03403  Sterimol/B3: 5.55026
  Sterimol/B4: 12.5772  Sterimol/L: 16.3334 
 
 Surface and Volume Properties
  Accessible surface: 693.993  Positive charged surface: 487.217  Negative charged surface: 206.776  Volume: 397.875
  Hydrophobic surface: 627.026  Hydrophilic surface: 66.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01812555
IBS-ZINC02238573