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PUBCHEM-ZINC01852970

 MMsINC code: MMs02826801
Type: Neutral
Formula: C18H24N2
SMILES:   [nH]1cc(c2c1cccc2)CC1N(CCCC1)CC1CC1
InChI:   InChI=1/C18H24N2/c1-2-7-18-17(6-1)15(12-19-18)11-16-5-3-4-10-20(16)13-14-8-9-14/h1-2,6-7,12,14,16,19H,3-5,8-11,13H2/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.404 g/mol  logS: -2.99056  SlogP: 3.97487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1601  Sterimol/B1: 2.29701  Sterimol/B2: 2.87894  Sterimol/B3: 5.71457
  Sterimol/B4: 7.52115  Sterimol/L: 14.2564 
 
 Surface and Volume Properties
  Accessible surface: 530.672  Positive charged surface: 366.389  Negative charged surface: 160.847  Volume: 292.625
  Hydrophobic surface: 446.513  Hydrophilic surface: 84.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02826802
PUBCHEM-ZINC01852970