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PUBCHEM-ZINC05032596

 MMsINC code: MMs03191110
Type: Neutral
Formula: C22H34N2
SMILES:   N12C(CCC1)C(N(CC2)Cc1ccc(cc1)CC)C1CCCCC1
InChI:   InChI=1/C22H34N2/c1-2-18-10-12-19(13-11-18)17-24-16-15-23-14-6-9-21(23)22(24)20-7-4-3-5-8-20/h10-13,20-22H,2-9,14-17H2,1H3/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=237.009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.528 g/mol  logS: -5.01895  SlogP: 4.74427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110894  Sterimol/B1: 3.60804  Sterimol/B2: 4.38516  Sterimol/B3: 5.29868
  Sterimol/B4: 5.31815  Sterimol/L: 16.4072 
 
 Surface and Volume Properties
  Accessible surface: 591.629  Positive charged surface: 457.423  Negative charged surface: 134.206  Volume: 353.75
  Hydrophobic surface: 565.467  Hydrophilic surface: 26.162
 
 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


MMs03191111
PUBCHEM-ZINC05032596