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COMGENEX-ZINC04720427

 MMsINC code: MMs01155561
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(NCCCCC)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C22H27N3O/c1-3-4-8-13-23-21(26)15-19(18-11-6-5-7-12-18)20-16-24-22-17(2)10-9-14-25(20)22/h5-7,9-12,14,16,19H,3-4,8,13,15H2,1-2H3,(H,23,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.07699  SlogP: 4.5991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716685  Sterimol/B1: 3.92015  Sterimol/B2: 4.34528  Sterimol/B3: 4.48952
  Sterimol/B4: 7.494  Sterimol/L: 20.3768 
 
 Surface and Volume Properties
  Accessible surface: 666.387  Positive charged surface: 454.208  Negative charged surface: 212.179  Volume: 368.5
  Hydrophobic surface: 595.588  Hydrophilic surface: 70.799
 
 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: no related molecules available.