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CHEMBRIDGE-ZINC02825351

 MMsINC code: MMs00720918
Type: Ionized
Formula: C21H30NO+
SMILES:   O(CC[NH2+]C(CC)C)c1ccc(cc1)C(C)(C)c1ccccc1
InChI:   InChI=1/C21H29NO/c1-5-17(2)22-15-16-23-20-13-11-19(12-14-20)21(3,4)18-9-7-6-8-10-18/h6-14,17,22H,5,15-16H2,1-4H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.477 g/mol  logS: -5.18082  SlogP: 3.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0845793  Sterimol/B1: 2.42204  Sterimol/B2: 3.71269  Sterimol/B3: 5.17385
  Sterimol/B4: 6.72403  Sterimol/L: 15.8352 
 
 Surface and Volume Properties
  Accessible surface: 637.609  Positive charged surface: 449.414  Negative charged surface: 188.195  Volume: 356.25
  Hydrophobic surface: 556.935  Hydrophilic surface: 80.674
 
 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:


MMs00720917
CHEMBRIDGE-ZINC02825351