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CHEMBRIDGE-ZINC02828205

 MMsINC code: MMs00721527
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C)c1ccccc1CN1CCC(CC1)C(=O)NC(C)C
InChI:   InChI=1/C17H26N2O2/c1-13(2)18-17(20)14-8-10-19(11-9-14)12-15-6-4-5-7-16(15)21-3/h4-7,13-14H,8-12H2,1-3H3,(H,18,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -2.44256  SlogP: 2.6982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149738  Sterimol/B1: 2.55031  Sterimol/B2: 4.27593  Sterimol/B3: 5.03738
  Sterimol/B4: 5.98642  Sterimol/L: 15.5411 
 
 Surface and Volume Properties
  Accessible surface: 576.606  Positive charged surface: 445.517  Negative charged surface: 131.088  Volume: 305.875
  Hydrophobic surface: 493.684  Hydrophilic surface: 82.922
 
 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


MMs00721528
CHEMBRIDGE-ZINC02828205