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ENAMINE-ZINC03305598

 MMsINC code: MMs01360912
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1444 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: 0.0967545  Sterimol/B1: 2.50237  Sterimol/B2: 3.18928  Sterimol/B3: 4.49623
  Sterimol/B4: 7.50111  Sterimol/L: 14.8704 
 
 Surface and Volume Properties
  Accessible surface: 537.496  Positive charged surface: 402.344  Negative charged surface: 135.152  Volume: 302.75
  Hydrophobic surface: 493.697  Hydrophilic surface: 43.799
 
 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


MMs01360913
ENAMINE-ZINC03305598