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NCID-ZINC01724298

 MMsINC code: MMs02348308
Type: Ionized
Formula: C19H23N2O+
SMILES:   O=C1N(c2c(-c3c1cccc3)cccc2)CC[NH+](CC)CC
InChI:   InChI=1/C19H22N2O/c1-3-20(4-2)13-14-21-18-12-8-7-10-16(18)15-9-5-6-11-17(15)19(21)22/h5-12H,3-4,13-14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.406 g/mol  logS: -4.55768  SlogP: 2.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657911  Sterimol/B1: 2.38571  Sterimol/B2: 4.88357  Sterimol/B3: 5.36976
  Sterimol/B4: 6.23817  Sterimol/L: 15.0215 
 
 Surface and Volume Properties
  Accessible surface: 553.126  Positive charged surface: 356.258  Negative charged surface: 186.892  Volume: 316
  Hydrophobic surface: 472.446  Hydrophilic surface: 80.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02348307
NCID-ZINC01724298