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CHEMBRIDGE-ZINC02823621

 MMsINC code: MMs00720091
Type: Ionized
Formula: C20H34NO2+
SMILES:   O1C(C[NH+](CC1C)CCCCOc1cc(ccc1C(C)C)C)C
InChI:   InChI=1/C20H33NO2/c1-15(2)19-9-8-16(3)12-20(19)22-11-7-6-10-21-13-17(4)23-18(5)14-21/h8-9,12,15,17-18H,6-7,10-11,13-14H2,1-5H3/p+1/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.497 g/mol  logS: -4.32303  SlogP: 2.96952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373939  Sterimol/B1: 1.969  Sterimol/B2: 3.17717  Sterimol/B3: 4.10577
  Sterimol/B4: 9.0893  Sterimol/L: 18.3701 
 
 Surface and Volume Properties
  Accessible surface: 669.532  Positive charged surface: 512.984  Negative charged surface: 156.548  Volume: 360.875
  Hydrophobic surface: 565.281  Hydrophilic surface: 104.251
 
 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:


MMs00720090
CHEMBRIDGE-ZINC02823621