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COMGENEX-ZINC04717821

 MMsINC code: MMs01155075
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCCC)-c1ccccc1
InChI:   InChI=1/C24H27N3O2/c1-2-3-5-9-18-13-15-20(16-14-18)24(28)27-17-8-12-21(27)23-25-22(26-29-23)19-10-6-4-7-11-19/h4,6-7,10-11,13-16,21H,2-3,5,8-9,12,17H2,1H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -8.07895  SlogP: 5.54207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0310494  Sterimol/B1: 3.13518  Sterimol/B2: 3.72972  Sterimol/B3: 4.06858
  Sterimol/B4: 7.56436  Sterimol/L: 22.4374 
 
 Surface and Volume Properties
  Accessible surface: 722.704  Positive charged surface: 462.476  Negative charged surface: 260.228  Volume: 393.125
  Hydrophobic surface: 637.046  Hydrophilic surface: 85.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.