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IBS-ZINC05478521

 MMsINC code: MMs01951989
Type: Neutral
Formula: C22H32N2O2
SMILES:   o1cccc1C(CCNC1CC(N(CC1C)C)C)c1ccccc1OC
InChI:   InChI=1/C22H32N2O2/c1-16-15-24(3)17(2)14-20(16)23-12-11-19(22-10-7-13-26-22)18-8-5-6-9-21(18)25-4/h5-10,13,16-17,19-20,23H,11-12,14-15H2,1-4H3/t16-,17+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.51 g/mol  logS: -3.81228  SlogP: 4.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114346  Sterimol/B1: 2.84051  Sterimol/B2: 4.54835  Sterimol/B3: 4.98455
  Sterimol/B4: 8.54582  Sterimol/L: 17.3823 
 
 Surface and Volume Properties
  Accessible surface: 680.253  Positive charged surface: 501.846  Negative charged surface: 178.407  Volume: 383.75
  Hydrophobic surface: 622  Hydrophilic surface: 58.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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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Ions/Tautomers related molecules


MMs01951990
IBS-ZINC05478521