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IFLAB-ZINC00139826

 MMsINC code: MMs01975036
Type: Neutral
Formula: C18H24N2O
SMILES:   Oc1c2cc(ccc2nc(C)c1CN1CCC(CC1)C)C
InChI:   InChI=1/C18H24N2O/c1-12-6-8-20(9-7-12)11-16-14(3)19-17-5-4-13(2)10-15(17)18(16)21/h4-5,10,12H,6-9,11H2,1-3H3,(H,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.403 g/mol  logS: -3.5396  SlogP: 4.05554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914806  Sterimol/B1: 2.28369  Sterimol/B2: 3.6273  Sterimol/B3: 3.84329
  Sterimol/B4: 7.80969  Sterimol/L: 15.6396 
 
 Surface and Volume Properties
  Accessible surface: 538.027  Positive charged surface: 377.728  Negative charged surface: 155.549  Volume: 299.125
  Hydrophobic surface: 469.128  Hydrophilic surface: 68.899
 
 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


MMs01975037
IFLAB-ZINC00139826