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PUBCHEM-ZINC02074956

 MMsINC code: MMs02869801
Type: Ionized
Formula: C21H25N2O+
SMILES:   O(CC[NH2+]C1CCCc2c1[nH]c1c2cc(cc1)C)c1ccccc1
InChI:   InChI=1/C21H24N2O/c1-15-10-11-19-18(14-15)17-8-5-9-20(21(17)23-19)22-12-13-24-16-6-3-2-4-7-16/h2-4,6-7,10-11,14,20,22-23H,5,8-9,12-13H2,1H3/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.44986  SlogP: 3.59159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400779  Sterimol/B1: 2.54916  Sterimol/B2: 3.03281  Sterimol/B3: 3.94025
  Sterimol/B4: 8.35118  Sterimol/L: 17.4892 
 
 Surface and Volume Properties
  Accessible surface: 624.686  Positive charged surface: 426.431  Negative charged surface: 192.224  Volume: 338.625
  Hydrophobic surface: 586.255  Hydrophilic surface: 38.431
 
 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:


MMs02869800
PUBCHEM-ZINC02074956