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CHEMBRIDGE-ZINC02498298

 MMsINC code: MMs00711726
Type: Neutral
Formula: C17H30N2
SMILES:   N(CCN(CCC(C)c1ccccc1)C)(CC)CC
InChI:   InChI=1/C17H30N2/c1-5-19(6-2)15-14-18(4)13-12-16(3)17-10-8-7-9-11-17/h7-11,16H,5-6,12-15H2,1-4H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.6074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.441 g/mol  logS: -2.5871  SlogP: 3.4538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710435  Sterimol/B1: 2.67331  Sterimol/B2: 2.99526  Sterimol/B3: 4.62883
  Sterimol/B4: 6.19161  Sterimol/L: 17.3619 
 
 Surface and Volume Properties
  Accessible surface: 582.436  Positive charged surface: 435.625  Negative charged surface: 146.811  Volume: 309.25
  Hydrophobic surface: 518.08  Hydrophilic surface: 64.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00711727
CHEMBRIDGE-ZINC02498298