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PUBCHEM-ZINC06077378

 MMsINC code: MMs03530079
Type: Neutral
Formula: C24H30N4O3
SMILES:   O(CCCNC(=O)\C(=C/c1c2c(n(c1)CC(=O)N1CCC(CC1)C)cccc2)\C#N)C
InChI:   InChI=1/C24H30N4O3/c1-18-8-11-27(12-9-18)23(29)17-28-16-20(21-6-3-4-7-22(21)28)14-19(15-25)24(30)26-10-5-13-31-2/h3-4,6-7,14,16,18H,5,8-13,17H2,1-2H3,(H,26,30)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -4.28806  SlogP: 3.22588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762414  Sterimol/B1: 3.54684  Sterimol/B2: 3.86275  Sterimol/B3: 5.36463
  Sterimol/B4: 10.3762  Sterimol/L: 19.4814 
 
 Surface and Volume Properties
  Accessible surface: 769.141  Positive charged surface: 554.937  Negative charged surface: 210.098  Volume: 424.125
  Hydrophobic surface: 612.503  Hydrophilic surface: 156.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.