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IBS-ZINC05163998

 MMsINC code: MMs01926506
Type: Ionized
Formula: C23H29N2O+
SMILES:   OC(C[NH+]1CCC(CC1)Cc1ccccc1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C23H28N2O/c1-17-23(20-9-5-6-10-21(20)24-17)22(26)16-25-13-11-19(12-14-25)15-18-7-3-2-4-8-18/h2-10,19,22,24,26H,11-16H2,1H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.498 g/mol  logS: -4.40422  SlogP: 3.14279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047952  Sterimol/B1: 2.35725  Sterimol/B2: 3.30159  Sterimol/B3: 3.91251
  Sterimol/B4: 7.59845  Sterimol/L: 19.749 
 
 Surface and Volume Properties
  Accessible surface: 647.075  Positive charged surface: 436.307  Negative charged surface: 206.427  Volume: 373.125
  Hydrophobic surface: 576.625  Hydrophilic surface: 70.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01926505
IBS-ZINC05163998