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CHEMDIV-ZINC05097858

 MMsINC code: MMs00989150
Type: Neutral
Formula: C21H26N2
SMILES:   N1(CCN(CC1)CC(C)=C)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H26N2/c1-18(2)17-22-13-15-23(16-14-22)21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21H,1,13-17H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.453 g/mol  logS: -3.58414  SlogP: 4.0652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132118  Sterimol/B1: 2.56677  Sterimol/B2: 4.90321  Sterimol/B3: 5.11986
  Sterimol/B4: 6.64868  Sterimol/L: 14.5223 
 
 Surface and Volume Properties
  Accessible surface: 587.157  Positive charged surface: 394.814  Negative charged surface: 192.343  Volume: 335.375
  Hydrophobic surface: 551.28  Hydrophilic surface: 35.877
 
 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


MMs00989151
CHEMDIV-ZINC05097858