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IBS-ZINC03999260

 MMsINC code: MMs01873663
Type: Neutral
Formula: C18H24N2O
SMILES:   OC(CN1C2CCCc3c2n(CC1)c1c3cc(cc1)C)C
InChI:   InChI=1/C18H24N2O/c1-12-6-7-16-15(10-12)14-4-3-5-17-18(14)20(16)9-8-19(17)11-13(2)21/h6-7,10,13,17,21H,3-5,8-9,11H2,1-2H3/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -2.928  SlogP: 3.38539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423144  Sterimol/B1: 2.89443  Sterimol/B2: 3.48554  Sterimol/B3: 4.34326
  Sterimol/B4: 5.75709  Sterimol/L: 16.0498 
 
 Surface and Volume Properties
  Accessible surface: 527.36  Positive charged surface: 388.154  Negative charged surface: 133.814  Volume: 294
  Hydrophobic surface: 467.989  Hydrophilic surface: 59.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01873664
IBS-ZINC03999260