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PUBCHEM-ZINC03634707

 MMsINC code: MMs03029049
Type: Ionized
Formula: C20H28NO+
SMILES:   OC(C(C[NH+](CCC)C)C)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C20H27NO/c1-4-15-21(3)16-17(2)20(22,18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,17,22H,4,15-16H2,1-3H3/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.45 g/mol  logS: -3.72982  SlogP: 2.7948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250553  Sterimol/B1: 2.60979  Sterimol/B2: 4.34208  Sterimol/B3: 6.5862
  Sterimol/B4: 6.66054  Sterimol/L: 13.8594 
 
 Surface and Volume Properties
  Accessible surface: 579.352  Positive charged surface: 399.893  Negative charged surface: 179.458  Volume: 336.75
  Hydrophobic surface: 496.918  Hydrophilic surface: 82.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03029048
PUBCHEM-ZINC03634707