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ENAMINE-ZINC07002588

 MMsINC code: MMs01718363
Type: Neutral
Formula: C17H30N2O
SMILES:   O(C)c1ccc(cc1)CNC(CCCN(CC)CC)C
InChI:   InChI=1/C17H30N2O/c1-5-19(6-2)13-7-8-15(3)18-14-16-9-11-17(20-4)12-10-16/h9-12,15,18H,5-8,13-14H2,1-4H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.44 g/mol  logS: -2.45882  SlogP: 3.5617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110647  Sterimol/B1: 2.49962  Sterimol/B2: 3.14766  Sterimol/B3: 6.24734
  Sterimol/B4: 8.47184  Sterimol/L: 15.0086 
 
 Surface and Volume Properties
  Accessible surface: 610.259  Positive charged surface: 463.457  Negative charged surface: 146.802  Volume: 317.25
  Hydrophobic surface: 523.159  Hydrophilic surface: 87.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01718364
ENAMINE-ZINC07002588