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COMGENEX-ZINC06695299

 MMsINC code: MMs01186901
Type: Neutral
Formula: C22H27N3O
SMILES:   O=C(NCCc1ncccc1)CC(CC(C)C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O/c1-16(2)13-17(20-15-25-21-9-4-3-8-19(20)21)14-22(26)24-12-10-18-7-5-6-11-23-18/h3-9,11,15-17,25H,10,12-14H2,1-2H3,(H,24,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -4.54933  SlogP: 4.44157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803974  Sterimol/B1: 2.85207  Sterimol/B2: 3.51501  Sterimol/B3: 5.92303
  Sterimol/B4: 6.87938  Sterimol/L: 19.052 
 
 Surface and Volume Properties
  Accessible surface: 664.786  Positive charged surface: 450.254  Negative charged surface: 212.384  Volume: 368.25
  Hydrophobic surface: 545.675  Hydrophilic surface: 119.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.