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COMGENEX-ZINC04588650

 MMsINC code: MMs01149791
Type: Neutral
Formula: C24H27N3O2
SMILES:   o1nc(nc1C1N(CCC1)C(=O)c1ccc(cc1)CCCC)-c1cc(ccc1)C
InChI:   InChI=1/C24H27N3O2/c1-3-4-8-18-11-13-19(14-12-18)24(28)27-15-6-10-21(27)23-25-22(26-29-23)20-9-5-7-17(2)16-20/h5,7,9,11-14,16,21H,3-4,6,8,10,15H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.62 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.499 g/mol  logS: -8.03765  SlogP: 5.46039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381166  Sterimol/B1: 3.01653  Sterimol/B2: 3.83092  Sterimol/B3: 4.87684
  Sterimol/B4: 8.00451  Sterimol/L: 21.6115 
 
 Surface and Volume Properties
  Accessible surface: 724.289  Positive charged surface: 464.709  Negative charged surface: 259.58  Volume: 392.5
  Hydrophobic surface: 635.824  Hydrophilic surface: 88.465
 
 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.