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NCID-ZINC05884732

 MMsINC code: MMs02509705
Type: Ionized
Formula: C19H28NO+
SMILES:   Oc1cc2c(CC3CCCC4[NH+](CCC2(C)C34C)C)cc1
InChI:   InChI=1/C19H27NO/c1-18-9-10-20(3)17-6-4-5-14(19(17,18)2)11-13-7-8-15(21)12-16(13)18/h7-8,12,14,17,21H,4-6,9-11H2,1-3H3/p+1/t14-,17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.439 g/mol  logS: -3.5912  SlogP: 2.29937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.492218  Sterimol/B1: 2.28937  Sterimol/B2: 4.1521  Sterimol/B3: 5.28194
  Sterimol/B4: 7.02683  Sterimol/L: 12.5102 
 
 Surface and Volume Properties
  Accessible surface: 480.161  Positive charged surface: 374.988  Negative charged surface: 105.173  Volume: 305.875
  Hydrophobic surface: 382.199  Hydrophilic surface: 97.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02509704
NCID-ZINC05884732