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COMGENEX-ZINC04781861

 MMsINC code: MMs01160417
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C1N(C(=Nc2c1cccc2)C(NCCCCC)C)c1cc(ccc1)C
InChI:   InChI=1/C22H27N3O/c1-4-5-8-14-23-17(3)21-24-20-13-7-6-12-19(20)22(26)25(21)18-11-9-10-16(2)15-18/h6-7,9-13,15,17,23H,4-5,8,14H2,1-3H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -6.03681  SlogP: 4.85372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101645  Sterimol/B1: 3.8382  Sterimol/B2: 4.75101  Sterimol/B3: 7.17382
  Sterimol/B4: 7.19907  Sterimol/L: 16.65 
 
 Surface and Volume Properties
  Accessible surface: 663.936  Positive charged surface: 442.296  Negative charged surface: 221.639  Volume: 366.75
  Hydrophobic surface: 575.853  Hydrophilic surface: 88.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01160418
COMGENEX-ZINC04781861