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AURORAFEINCHEMIE-ZINC02134467

 MMsINC code: MMs00451276
Type: Ionized
Formula: C24H34NO+
SMILES:   O1CCC(CC1(C)C)(Cc1ccccc1)CC[NH2+]C(C)c1ccccc1
InChI:   InChI=1/C24H33NO/c1-20(22-12-8-5-9-13-22)25-16-14-24(15-17-26-23(2,3)19-24)18-21-10-6-4-7-11-21/h4-13,20,25H,14-19H2,1-3H3/p+1/t20-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.542 g/mol  logS: -5.07312  SlogP: 4.61467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128647  Sterimol/B1: 2.38493  Sterimol/B2: 2.43885  Sterimol/B3: 5.52176
  Sterimol/B4: 7.81265  Sterimol/L: 16.813 
 
 Surface and Volume Properties
  Accessible surface: 622.729  Positive charged surface: 432.368  Negative charged surface: 190.362  Volume: 398.5
  Hydrophobic surface: 552.416  Hydrophilic surface: 70.313
 
 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:


MMs00451275
AURORAFEINCHEMIE-ZINC02134467