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KEYORGANICS-ZINC01394084

 MMsINC code: MMs02101873
Type: Ionized
Formula: C22H27N2O+
SMILES:   O=C1N(C(C1C[NH+]1CCCCC1)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H26N2O/c1-17-10-12-19(13-11-17)24-21(18-8-4-2-5-9-18)20(22(24)25)16-23-14-6-3-7-15-23/h2,4-5,8-13,20-21H,3,6-7,14-16H2,1H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -4.25577  SlogP: 2.86342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736451  Sterimol/B1: 2.98933  Sterimol/B2: 3.74146  Sterimol/B3: 4.16576
  Sterimol/B4: 8.81606  Sterimol/L: 17.0289 
 
 Surface and Volume Properties
  Accessible surface: 622.596  Positive charged surface: 407.109  Negative charged surface: 187.846  Volume: 360
  Hydrophobic surface: 577.597  Hydrophilic surface: 44.999
 
 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:


MMs02101872
KEYORGANICS-ZINC01394084