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PUBCHEM-ZINC03689122

 MMsINC code: MMs03042883
Type: Ionized
Formula: C23H31N2O+
SMILES:   O(C)c1ccccc1-c1[nH]c2c(cccc2C(CC)C)c1CCCC[NH3+]
InChI:   InChI=1/C23H30N2O/c1-4-16(2)17-12-9-13-19-18(10-7-8-15-24)23(25-22(17)19)20-11-5-6-14-21(20)26-3/h5-6,9,11-14,16,25H,4,7-8,10,15,24H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.514 g/mol  logS: -5.93201  SlogP: 4.92157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142993  Sterimol/B1: 5.02392  Sterimol/B2: 5.03011  Sterimol/B3: 5.76641
  Sterimol/B4: 6.42154  Sterimol/L: 16.8303 
 
 Surface and Volume Properties
  Accessible surface: 695.901  Positive charged surface: 531.122  Negative charged surface: 160.34  Volume: 385.75
  Hydrophobic surface: 560.058  Hydrophilic surface: 135.843
 
 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:


MMs03042882
PUBCHEM-ZINC03689122