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PUBCHEM-ZINC03613326

 MMsINC code: MMs03022339
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4263 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: 0.0731036  Sterimol/B1: 2.86691  Sterimol/B2: 3.04094  Sterimol/B3: 4.18592
  Sterimol/B4: 6.34286  Sterimol/L: 15.3493 
 
 Surface and Volume Properties
  Accessible surface: 578.957  Positive charged surface: 420.538  Negative charged surface: 158.419  Volume: 326.625
  Hydrophobic surface: 444.651  Hydrophilic surface: 134.306
 
 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


MMs03022340
PUBCHEM-ZINC03613326