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FDA-ZINC00896998

 MMsINC code: MMs01725336
Type: Neutral
Formula: C17H28N2O
SMILES:   O=C(Nc1c(cccc1C)C)C(N(CCC)CC)CC
InChI:   InChI=1/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -3.19097  SlogP: 3.75244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246784  Sterimol/B1: 2.09507  Sterimol/B2: 2.41542  Sterimol/B3: 6.94476
  Sterimol/B4: 7.45809  Sterimol/L: 13.2708 
 
 Surface and Volume Properties
  Accessible surface: 551.661  Positive charged surface: 370.675  Negative charged surface: 180.987  Volume: 307.625
  Hydrophobic surface: 467.671  Hydrophilic surface: 83.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01725337
FDA-ZINC00896998