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PUBCHEM-ZINC03737850

 MMsINC code: MMs03064930
Type: Ionized
Formula: C22H27N2O+
SMILES:   O(C)c1cc(CC)c(cc1)C1[NH2+]CCc2c1[nH]c1c2c(cc(c1)C)C
InChI:   InChI=1/C22H26N2O/c1-5-15-12-16(25-4)6-7-17(15)21-22-18(8-9-23-21)20-14(3)10-13(2)11-19(20)24-22/h6-7,10-12,21,23-24H,5,8-9H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.471 g/mol  logS: -5.48294  SlogP: 3.66008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165335  Sterimol/B1: 2.48484  Sterimol/B2: 3.13238  Sterimol/B3: 6.05278
  Sterimol/B4: 7.84086  Sterimol/L: 15.0266 
 
 Surface and Volume Properties
  Accessible surface: 618.81  Positive charged surface: 451.117  Negative charged surface: 162.526  Volume: 355.625
  Hydrophobic surface: 543.086  Hydrophilic surface: 75.724
 
 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:


MMs03064929
PUBCHEM-ZINC03737850