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ASINEX-ZINC04725260

 MMsINC code: MMs00366128
Type: Neutral
Formula: C18H24N2
SMILES:   N1(CCN(CC1)C(C)C)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C18H24N2/c1-15(2)20-12-10-19(11-13-20)14-17-8-5-7-16-6-3-4-9-18(16)17/h3-9,15H,10-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.404 g/mol  logS: -3.83536  SlogP: 3.6322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128956  Sterimol/B1: 2.1322  Sterimol/B2: 3.89145  Sterimol/B3: 5.34684
  Sterimol/B4: 6.11815  Sterimol/L: 14.5031 
 
 Surface and Volume Properties
  Accessible surface: 522.905  Positive charged surface: 363.454  Negative charged surface: 150.535  Volume: 292
  Hydrophobic surface: 476.077  Hydrophilic surface: 46.828
 
 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


MMs00366129
ASINEX-ZINC04725260