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FDA-ZINC03201907

 MMsINC code: MMs01725839
Type: Ionized
Formula: C18H26NO+
SMILES:   O(C)c1cc2C34C(C([NH+](CC3)C)Cc2cc1)CCCC4
InChI:   InChI=1/C18H25NO/c1-19-10-9-18-8-4-3-5-15(18)17(19)11-13-6-7-14(20-2)12-16(13)18/h6-7,12,15,17H,3-5,8-11H2,1-2H3/p+1/t15-,17+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.412 g/mol  logS: -3.59999  SlogP: 1.96627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267748  Sterimol/B1: 2.17151  Sterimol/B2: 4.06576  Sterimol/B3: 4.11415
  Sterimol/B4: 8.42614  Sterimol/L: 13.0664 
 
 Surface and Volume Properties
  Accessible surface: 492.945  Positive charged surface: 422.046  Negative charged surface: 70.8992  Volume: 291.25
  Hydrophobic surface: 447.277  Hydrophilic surface: 45.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01725838
FDA-ZINC03201907