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PUBCHEM-ZINC05550648

 MMsINC code: MMs03304520
Type: Neutral
Formula: C22H32N2O
SMILES:   O(CCCCC)c1c2c(cccc2)c(cc1)C(N(C(C)C)C(C)C)=N
InChI:   InChI=1/C22H32N2O/c1-6-7-10-15-25-21-14-13-20(18-11-8-9-12-19(18)21)22(23)24(16(2)3)17(4)5/h8-9,11-14,16-17,23H,6-7,10,15H2,1-5H3/b23-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.511 g/mol  logS: -6.4223  SlogP: 5.85297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620172  Sterimol/B1: 3.3649  Sterimol/B2: 3.97966  Sterimol/B3: 4.8899
  Sterimol/B4: 7.48992  Sterimol/L: 19.1914 
 
 Surface and Volume Properties
  Accessible surface: 639.789  Positive charged surface: 439.844  Negative charged surface: 193.497  Volume: 372.5
  Hydrophobic surface: 510.706  Hydrophilic surface: 129.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.