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ENAMINE-ZINC06937454

 MMsINC code: MMs01713850
Type: Neutral
Formula: C16H26N2O
SMILES:   O=C(N(CC)CC)CC(NCc1ccc(cc1)C)C
InChI:   InChI=1/C16H26N2O/c1-5-18(6-2)16(19)11-14(4)17-12-15-9-7-13(3)8-10-15/h7-10,14,17H,5-6,11-12H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.397 g/mol  logS: -2.52943  SlogP: 2.99802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617534  Sterimol/B1: 2.47366  Sterimol/B2: 2.93222  Sterimol/B3: 3.65487
  Sterimol/B4: 8.66407  Sterimol/L: 15.9722 
 
 Surface and Volume Properties
  Accessible surface: 552.631  Positive charged surface: 385.433  Negative charged surface: 167.199  Volume: 294.125
  Hydrophobic surface: 460.13  Hydrophilic surface: 92.501
 
 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


MMs01713851
ENAMINE-ZINC06937454