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ENAMINE-ZINC03305597

 MMsINC code: MMs01360910
Type: Neutral
Formula: C17H28N2O
SMILES:   OC(CNCC1(N(C)C)CCCCC1)c1ccccc1
InChI:   InChI=1/C17H28N2O/c1-19(2)17(11-7-4-8-12-17)14-18-13-16(20)15-9-5-3-6-10-15/h3,5-6,9-10,16,18,20H,4,7-8,11-14H2,1-2H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.424 g/mol  logS: -2.29187  SlogP: 2.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989916  Sterimol/B1: 2.67371  Sterimol/B2: 3.22033  Sterimol/B3: 5.04807
  Sterimol/B4: 6.73226  Sterimol/L: 14.906 
 
 Surface and Volume Properties
  Accessible surface: 543.855  Positive charged surface: 403.103  Negative charged surface: 140.751  Volume: 303.125
  Hydrophobic surface: 502.242  Hydrophilic surface: 41.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01360911
ENAMINE-ZINC03305597