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CHEMBRIDGE-ZINC02824068

 MMsINC code: MMs00720400
Type: Ionized
Formula: C21H24NO+
SMILES:   O(CCC[NH2+]C(C)c1ccccc1)c1c2c(ccc1)cccc2
InChI:   InChI=1/C21H23NO/c1-17(18-9-3-2-4-10-18)22-15-8-16-23-21-14-7-12-19-11-5-6-13-20(19)21/h2-7,9-14,17,22H,8,15-16H2,1H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.429 g/mol  logS: -5.35257  SlogP: 4.0288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387502  Sterimol/B1: 2.42796  Sterimol/B2: 2.8558  Sterimol/B3: 5.37087
  Sterimol/B4: 7.22535  Sterimol/L: 18.7952 
 
 Surface and Volume Properties
  Accessible surface: 619.242  Positive charged surface: 392.286  Negative charged surface: 216.537  Volume: 333.625
  Hydrophobic surface: 580.913  Hydrophilic surface: 38.329
 
 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:


MMs00720399
CHEMBRIDGE-ZINC02824068