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CHEMDIV-ZINC00143830

 MMsINC code: MMs00834685
Type: Ionized
Formula: C23H27N2O+
SMILES:   Oc1c2cc(ccc2nc(-c2ccccc2)c1C[NH+]1CCCCC1C)C
InChI:   InChI=1/C23H26N2O/c1-16-11-12-21-19(14-16)23(26)20(15-25-13-7-6-8-17(25)2)22(24-21)18-9-4-3-5-10-18/h3-5,9-12,14,17H,6-8,13,15H2,1-2H3,(H,24,26)/p+1/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.482 g/mol  logS: -5.40899  SlogP: 4.13952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177454  Sterimol/B1: 2.88449  Sterimol/B2: 4.07186  Sterimol/B3: 4.66154
  Sterimol/B4: 10.1574  Sterimol/L: 14.2835 
 
 Surface and Volume Properties
  Accessible surface: 630.038  Positive charged surface: 427.632  Negative charged surface: 195.595  Volume: 366.5
  Hydrophobic surface: 572.691  Hydrophilic surface: 57.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00834684
CHEMDIV-ZINC00143830