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PUBCHEM-ZINC02023166

 MMsINC code: MMs02857155
Type: Neutral
Formula: C20H26N2
SMILES:   N(CCCC1(N(Cc2c1cccc2)C)c1ccccc1)(C)C
InChI:   InChI=1/C20H26N2/c1-21(2)15-9-14-20(18-11-5-4-6-12-18)19-13-8-7-10-17(19)16-22(20)3/h4-8,10-13H,9,14-16H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -3.44806  SlogP: 4.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282104  Sterimol/B1: 2.75544  Sterimol/B2: 5.25855  Sterimol/B3: 5.89457
  Sterimol/B4: 6.72747  Sterimol/L: 12.9212 
 
 Surface and Volume Properties
  Accessible surface: 546.354  Positive charged surface: 425.208  Negative charged surface: 121.146  Volume: 320.75
  Hydrophobic surface: 530.517  Hydrophilic surface: 15.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02857156
PUBCHEM-ZINC02023166