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PUBCHEM-ZINC03613330

 MMsINC code: MMs03022343
Type: Neutral
Formula: C18H32N2
SMILES:   N(C(Cc1ccc(cc1)CC(NC(C)C)C)C)C(C)C
InChI:   InChI=1/C18H32N2/c1-13(2)19-15(5)11-17-7-9-18(10-8-17)12-16(6)20-14(3)4/h7-10,13-16,19-20H,11-12H2,1-6H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.468 g/mol  logS: -2.95208  SlogP: 3.54454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105424  Sterimol/B1: 2.2088  Sterimol/B2: 3.34655  Sterimol/B3: 5.73483
  Sterimol/B4: 6.25035  Sterimol/L: 15.0983 
 
 Surface and Volume Properties
  Accessible surface: 578.882  Positive charged surface: 416.969  Negative charged surface: 161.914  Volume: 326.875
  Hydrophobic surface: 449.22  Hydrophilic surface: 129.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03022344
PUBCHEM-ZINC03613330