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CHEMDIV-ZINC06750835

 MMsINC code: MMs01013649
Type: Ionized
Formula: C21H25N2O+
SMILES:   O(C)c1ccc(cc1-c1cc2c(nc1)cccc2)C[NH+](C(C)C)C
InChI:   InChI=1/C21H24N2O/c1-15(2)23(3)14-16-9-10-21(24-4)19(11-16)18-12-17-7-5-6-8-20(17)22-13-18/h5-13,15H,14H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.444 g/mol  logS: -4.95166  SlogP: 3.5999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783857  Sterimol/B1: 2.39492  Sterimol/B2: 3.21104  Sterimol/B3: 4.19667
  Sterimol/B4: 8.95393  Sterimol/L: 17.3169 
 
 Surface and Volume Properties
  Accessible surface: 618.029  Positive charged surface: 442.974  Negative charged surface: 167.629  Volume: 348
  Hydrophobic surface: 532.117  Hydrophilic surface: 85.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs01013648
CHEMDIV-ZINC06750835