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CHEMBLOCK-ZINC02513405

 MMsINC code: MMs00532714
Type: Ionized
Formula: C17H27N2O+
SMILES:   O(C)c1cc2c([nH]c(C)c2CC[NH2+]CC(C)(C)C)cc1
InChI:   InChI=1/C17H26N2O/c1-12-14(8-9-18-11-17(2,3)4)15-10-13(20-5)6-7-16(15)19-12/h6-7,10,18-19H,8-9,11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.416 g/mol  logS: -2.74865  SlogP: 2.63689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521525  Sterimol/B1: 2.27435  Sterimol/B2: 3.08343  Sterimol/B3: 3.62347
  Sterimol/B4: 9.8138  Sterimol/L: 15.6504 
 
 Surface and Volume Properties
  Accessible surface: 581.805  Positive charged surface: 433.592  Negative charged surface: 143.493  Volume: 303.5
  Hydrophobic surface: 479.397  Hydrophilic surface: 102.408
 
 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:


MMs00532713
CHEMBLOCK-ZINC02513405