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PUBCHEM-ZINC05161560

 MMsINC code: MMs03217002
Type: Neutral
Formula: C20H26N2
SMILES:   n1(c2CC3N(CC4C(C3)CCCC4)Cc2c2c1cccc2)C
InChI:   InChI=1/C20H26N2/c1-21-19-9-5-4-8-17(19)18-13-22-12-15-7-3-2-6-14(15)10-16(22)11-20(18)21/h4-5,8-9,14-16H,2-3,6-7,10-13H2,1H3/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.17657  SlogP: 4.74067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718141  Sterimol/B1: 1.969  Sterimol/B2: 3.77347  Sterimol/B3: 3.86873
  Sterimol/B4: 7.28491  Sterimol/L: 15.7047 
 
 Surface and Volume Properties
  Accessible surface: 533.01  Positive charged surface: 406.837  Negative charged surface: 120.889  Volume: 311.875
  Hydrophobic surface: 523.721  Hydrophilic surface: 9.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03217003
PUBCHEM-ZINC05161560