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PUBCHEM-ZINC02016985

 MMsINC code: MMs02852848
Type: Ionized
Formula: C21H26NO+
SMILES:   O(CC[NH+](C)C)C12c3c(C(CC1C)c1c2cccc1)cccc3
InChI:   InChI=1/C21H25NO/c1-15-14-18-16-8-4-6-10-19(16)21(15,23-13-12-22(2)3)20-11-7-5-9-17(18)20/h4-11,15,18H,12-14H2,1-3H3/p+1/t15-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.445 g/mol  logS: -4.24207  SlogP: 2.8879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286805  Sterimol/B1: 2.51758  Sterimol/B2: 3.51176  Sterimol/B3: 6.59804
  Sterimol/B4: 7.8768  Sterimol/L: 12.9113 
 
 Surface and Volume Properties
  Accessible surface: 550.849  Positive charged surface: 400.851  Negative charged surface: 149.997  Volume: 335.625
  Hydrophobic surface: 487.515  Hydrophilic surface: 63.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02852847
PUBCHEM-ZINC02016985