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ENAMINE-ZINC02885550

 MMsINC code: MMs01288235
Type: Neutral
Formula: C18H26N2O
SMILES:   O(CCCCCn1ccnc1)c1ccccc1C(C)(C)C
InChI:   InChI=1/C18H26N2O/c1-18(2,3)16-9-5-6-10-17(16)21-14-8-4-7-12-20-13-11-19-15-20/h5-6,9-11,13,15H,4,7-8,12,14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.419 g/mol  logS: -4.03927  SlogP: 4.6963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464195  Sterimol/B1: 2.5744  Sterimol/B2: 3.61993  Sterimol/B3: 3.69315
  Sterimol/B4: 7.37032  Sterimol/L: 17.2817 
 
 Surface and Volume Properties
  Accessible surface: 589.382  Positive charged surface: 425.272  Negative charged surface: 164.109  Volume: 315
  Hydrophobic surface: 499.468  Hydrophilic surface: 89.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.