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CHEMBRIDGE-ZINC04989542

 MMsINC code: MMs00821826
Type: Ionized
Formula: C21H28NO+
SMILES:   O(C)c1ccc(cc1)CCC([NH2+]C1CCCc2c1cccc2)C
InChI:   InChI=1/C21H27NO/c1-16(10-11-17-12-14-19(23-2)15-13-17)22-21-9-5-7-18-6-3-4-8-20(18)21/h3-4,6,8,12-16,21-22H,5,7,9-11H2,1-2H3/p+1/t16-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.461 g/mol  logS: -4.41058  SlogP: 3.75274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879584  Sterimol/B1: 2.22578  Sterimol/B2: 2.31379  Sterimol/B3: 6.54533
  Sterimol/B4: 7.01525  Sterimol/L: 18.1378 
 
 Surface and Volume Properties
  Accessible surface: 614.996  Positive charged surface: 436.458  Negative charged surface: 178.538  Volume: 343.875
  Hydrophobic surface: 582.041  Hydrophilic surface: 32.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00821825
CHEMBRIDGE-ZINC04989542