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ASINEX-ZINC03901498

 MMsINC code: MMs00293241
Type: Ionized
Formula: C18H30NO+
SMILES:   OC1(CC([NH+](CC1C)CCC(C)C)C)c1ccccc1
InChI:   InChI=1/C18H29NO/c1-14(2)10-11-19-13-15(3)18(20,12-16(19)4)17-8-6-5-7-9-17/h5-9,14-16,20H,10-13H2,1-4H3/p+1/t15-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.444 g/mol  logS: -3.67018  SlogP: 2.545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.099114  Sterimol/B1: 2.28502  Sterimol/B2: 3.65818  Sterimol/B3: 4.2017
  Sterimol/B4: 7.66277  Sterimol/L: 16.7257 
 
 Surface and Volume Properties
  Accessible surface: 559.609  Positive charged surface: 403.139  Negative charged surface: 156.469  Volume: 315.375
  Hydrophobic surface: 456.939  Hydrophilic surface: 102.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00293240
ASINEX-ZINC03901498