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CHEMBLOCK-ZINC00098712

 MMsINC code: MMs00497377
Type: Neutral
Formula: C18H27N3O
SMILES:   O1CCN(CC1)Cc1c2cc(ccc2[nH]c1CCN(C)C)C
InChI:   InChI=1/C18H27N3O/c1-14-4-5-17-15(12-14)16(13-21-8-10-22-11-9-21)18(19-17)6-7-20(2)3/h4-5,12,19H,6-11,13H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.434 g/mol  logS: -2.39747  SlogP: 2.67899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1101  Sterimol/B1: 2.43443  Sterimol/B2: 4.18479  Sterimol/B3: 4.68213
  Sterimol/B4: 7.45471  Sterimol/L: 15.1177 
 
 Surface and Volume Properties
  Accessible surface: 576.882  Positive charged surface: 469.728  Negative charged surface: 103.6  Volume: 319.375
  Hydrophobic surface: 529.28  Hydrophilic surface: 47.602
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00497378
CHEMBLOCK-ZINC00098712