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NCID-ZINC01710502

 MMsINC code: MMs02337694
Type: Neutral
Formula: C17H26N2O2
SMILES:   O(C(=O)c1ccc(N)cc1)C(C(NC)C1CCCCC1)C
InChI:   InChI=1/C17H26N2O2/c1-12(16(19-2)13-6-4-3-5-7-13)21-17(20)14-8-10-15(18)11-9-14/h8-13,16,19H,3-7,18H2,1-2H3/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -3.75601  SlogP: 2.9824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958082  Sterimol/B1: 2.1  Sterimol/B2: 2.55937  Sterimol/B3: 4.37779
  Sterimol/B4: 8.88156  Sterimol/L: 14.4628 
 
 Surface and Volume Properties
  Accessible surface: 541.665  Positive charged surface: 394.203  Negative charged surface: 147.462  Volume: 303.25
  Hydrophobic surface: 417.09  Hydrophilic surface: 124.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02337695
NCID-ZINC01710502