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CHEMBLOCK-ZINC04622212

 MMsINC code: MMs00563031
Type: Ionized
Formula: C22H37N2O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH+](CCC(C)C)CCC(C)C)cc1
InChI:   InChI=1/C22H36N2O/c1-16(2)9-12-24(13-10-17(3)4)14-11-20-18(5)23-22-8-7-19(25-6)15-21(20)22/h7-8,15-17,23H,9-14H2,1-6H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.551 g/mol  logS: -5.06592  SlogP: 4.00449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0791127  Sterimol/B1: 2.16756  Sterimol/B2: 2.33638  Sterimol/B3: 5.06762
  Sterimol/B4: 11.6232  Sterimol/L: 16.9558 
 
 Surface and Volume Properties
  Accessible surface: 708.945  Positive charged surface: 532.809  Negative charged surface: 171.38  Volume: 396.625
  Hydrophobic surface: 590.048  Hydrophilic surface: 118.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00563030
CHEMBLOCK-ZINC04622212