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COMGENEX-ZINC04157582

 MMsINC code: MMs01129728
Type: Neutral
Formula: C22H25N3O
SMILES:   O=C(N1CCCC1)CC(c1ccccc1C)c1n2c(nc1)C=C(C=C2)C
InChI:   InChI=1/C22H25N3O/c1-16-9-12-25-20(15-23-21(25)13-16)19(18-8-4-3-7-17(18)2)14-22(26)24-10-5-6-11-24/h3-4,7-9,12-13,15,19H,5-6,10-11,14H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.462 g/mol  logS: -3.75133  SlogP: 4.22352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162279  Sterimol/B1: 3.24245  Sterimol/B2: 4.0508  Sterimol/B3: 4.3531
  Sterimol/B4: 8.80441  Sterimol/L: 16.3813 
 
 Surface and Volume Properties
  Accessible surface: 621.338  Positive charged surface: 419.641  Negative charged surface: 201.697  Volume: 358.25
  Hydrophobic surface: 587.876  Hydrophilic surface: 33.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.