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PUBCHEM-ZINC03690245

 MMsINC code: MMs03043506
Type: Ionized
Formula: C20H25N2O+
SMILES:   O(C)c1c(cccc1C)-c1[nH]c2c(cccc2)c1CCCC[NH3+]
InChI:   InChI=1/C20H24N2O/c1-14-8-7-11-17(20(14)23-2)19-16(10-5-6-13-21)15-9-3-4-12-18(15)22-19/h3-4,7-9,11-12,22H,5-6,10,13,21H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.433 g/mol  logS: -4.38635  SlogP: 3.71649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907772  Sterimol/B1: 3.28296  Sterimol/B2: 3.42029  Sterimol/B3: 3.71536
  Sterimol/B4: 9.77383  Sterimol/L: 14.8578 
 
 Surface and Volume Properties
  Accessible surface: 595.503  Positive charged surface: 437.123  Negative charged surface: 153.942  Volume: 332.875
  Hydrophobic surface: 493.17  Hydrophilic surface: 102.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03043505
PUBCHEM-ZINC03690245