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ANALYTICONDISCOVERY-ZINC08300792

 MMsINC code: MMs00042024
Type: Tautomer
Formula: C24H30N2
SMILES:   N12CC(C(CC1CN(Cc1ccccc1)Cc1ccccc1)CC2)C=C
InChI:   InChI=1/C24H30N2/c1-2-22-18-26-14-13-23(22)15-24(26)19-25(16-20-9-5-3-6-10-20)17-21-11-7-4-8-12-21/h2-12,22-24H,1,13-19H2/t22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.518 g/mol  logS: -4.26583  SlogP: 5.118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196211  Sterimol/B1: 2.54862  Sterimol/B2: 4.95123  Sterimol/B3: 7.27327
  Sterimol/B4: 8.36534  Sterimol/L: 13.6044 
 
 Surface and Volume Properties
  Accessible surface: 613.054  Positive charged surface: 399.644  Negative charged surface: 213.411  Volume: 373
  Hydrophobic surface: 554.678  Hydrophilic surface: 58.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs00042023
ANALYTICONDISCOVERY-ZINC08300792