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PUBCHEM-ZINC01456353

 MMsINC code: MMs02807601
Type: Neutral
Formula: C17H28N2
SMILES:   N1(CCN(CC1)C(CC)C)Cc1ccc(cc1)CC
InChI:   InChI=1/C17H28N2/c1-4-15(3)19-12-10-18(11-13-19)14-17-8-6-16(5-2)7-9-17/h6-9,15H,4-5,10-14H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.6166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.425 g/mol  logS: -3.14839  SlogP: 3.43147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849749  Sterimol/B1: 3.44031  Sterimol/B2: 3.6327  Sterimol/B3: 3.93871
  Sterimol/B4: 4.33467  Sterimol/L: 17.2603 
 
 Surface and Volume Properties
  Accessible surface: 541.339  Positive charged surface: 408.848  Negative charged surface: 132.49  Volume: 298.375
  Hydrophobic surface: 467.936  Hydrophilic surface: 73.403
 
 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


MMs02807602
PUBCHEM-ZINC01456353