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CHEMBLOCK-ZINC02513405

 MMsINC code: MMs00532713
Type: Neutral
Formula: C17H26N2O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCNCC(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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.408 g/mol  logS: -2.77304  SlogP: 3.66309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530948  Sterimol/B1: 2.17503  Sterimol/B2: 3.0438  Sterimol/B3: 3.59764
  Sterimol/B4: 9.55969  Sterimol/L: 15.6058 
 
 Surface and Volume Properties
  Accessible surface: 572.458  Positive charged surface: 417.766  Negative charged surface: 149.697  Volume: 300.5
  Hydrophobic surface: 475.242  Hydrophilic surface: 97.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00532714
CHEMBLOCK-ZINC02513405