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PUBCHEM-ZINC03602528

 MMsINC code: MMs03019325
Type: Neutral
Formula: C16H26N2
SMILES:   N(CC(C)c1ccc(N2CCCCC2)cc1)(C)C
InChI:   InChI=1/C16H26N2/c1-14(13-17(2)3)15-7-9-16(10-8-15)18-11-5-4-6-12-18/h7-10,14H,4-6,11-13H2,1-3H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.398 g/mol  logS: -2.20113  SlogP: 3.342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617743  Sterimol/B1: 2.08275  Sterimol/B2: 3.61278  Sterimol/B3: 4.21562
  Sterimol/B4: 5.44762  Sterimol/L: 16.3699 
 
 Surface and Volume Properties
  Accessible surface: 521.754  Positive charged surface: 426.164  Negative charged surface: 95.5895  Volume: 279.25
  Hydrophobic surface: 492.079  Hydrophilic surface: 29.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs03019326
PUBCHEM-ZINC03602528