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CHEMBRIDGE-ZINC04978664

 MMsINC code: MMs00817348
Type: Neutral
Formula: C20H26N2
SMILES:   N1(CCN(CC1)Cc1ccccc1)Cc1ccc(cc1C)C
InChI:   InChI=1/C20H26N2/c1-17-8-9-20(18(2)14-17)16-22-12-10-21(11-13-22)15-19-6-4-3-5-7-19/h3-9,14H,10-13,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.442 g/mol  logS: -4.0188  SlogP: 4.15404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0902286  Sterimol/B1: 2.52005  Sterimol/B2: 2.93049  Sterimol/B3: 4.45416
  Sterimol/B4: 7.21787  Sterimol/L: 16.4958 
 
 Surface and Volume Properties
  Accessible surface: 577.451  Positive charged surface: 402.154  Negative charged surface: 175.298  Volume: 327.625
  Hydrophobic surface: 565.446  Hydrophilic surface: 12.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00817349
CHEMBRIDGE-ZINC04978664