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CHEMBRIDGE-ZINC04038367

 MMsINC code: MMs00760353
Type: Ionized
Formula: C24H34NO2+
SMILES:   O1CCC(CC1C(C)C)(CC[NH2+]Cc1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C24H33NO2/c1-19(2)23-17-24(14-16-27-23,21-7-5-4-6-8-21)13-15-25-18-20-9-11-22(26-3)12-10-20/h4-12,19,23,25H,13-18H2,1-3H3/p+1/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.541 g/mol  logS: -4.3574  SlogP: 4.1881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113433  Sterimol/B1: 2.21876  Sterimol/B2: 4.3642  Sterimol/B3: 4.75932
  Sterimol/B4: 11.4684  Sterimol/L: 17.2481 
 
 Surface and Volume Properties
  Accessible surface: 698.734  Positive charged surface: 515.272  Negative charged surface: 183.462  Volume: 404.5
  Hydrophobic surface: 621.546  Hydrophilic surface: 77.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00760352
CHEMBRIDGE-ZINC04038367