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PUBCHEM-ZINC04688835

 MMsINC code: MMs03156856
Type: Neutral
Formula: C20H32N2
SMILES:   N1(CCN(CC1)Cc1ccc(cc1)CC)C1CCCCC1C
InChI:   InChI=1/C20H32N2/c1-3-18-8-10-19(11-9-18)16-21-12-14-22(15-13-21)20-7-5-4-6-17(20)2/h8-11,17,20H,3-7,12-16H2,1-2H3/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.49 g/mol  logS: -3.96511  SlogP: 4.21167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102384  Sterimol/B1: 3.10876  Sterimol/B2: 4.37878  Sterimol/B3: 4.40611
  Sterimol/B4: 5.99696  Sterimol/L: 17.1945 
 
 Surface and Volume Properties
  Accessible surface: 591.543  Positive charged surface: 457.047  Negative charged surface: 134.495  Volume: 336.75
  Hydrophobic surface: 541.669  Hydrophilic surface: 49.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03156857
PUBCHEM-ZINC04688835