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PUBCHEM-ZINC05162589

 MMsINC code: MMs03218083
Type: Neutral
Formula: C22H24N2
SMILES:   n1c2c(cccc2)c(cc1-c1ccccc1)CCC1CCCNC1
InChI:   InChI=1/C22H24N2/c1-2-8-18(9-3-1)22-15-19(13-12-17-7-6-14-23-16-17)20-10-4-5-11-21(20)24-22/h1-5,8-11,15,17,23H,6-7,12-14,16H2/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.448 g/mol  logS: -5.3145  SlogP: 4.83397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426716  Sterimol/B1: 3.04232  Sterimol/B2: 3.21934  Sterimol/B3: 3.30726
  Sterimol/B4: 9.44948  Sterimol/L: 17.1866 
 
 Surface and Volume Properties
  Accessible surface: 600.951  Positive charged surface: 383.802  Negative charged surface: 206.891  Volume: 336.5
  Hydrophobic surface: 549.441  Hydrophilic surface: 51.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03218084
PUBCHEM-ZINC05162589