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ENAMINE-ZINC03528610

 MMsINC code: MMs01492544
Type: Neutral
Formula: C24H30N4O3
SMILES:   O=C1NC(=O)N(CC(C)C)C(N)=C1N(C(=O)Cc1c2c(ccc1)cccc2)CC(C)C
InChI:   InChI=1/C24H30N4O3/c1-15(2)13-27(21-22(25)28(14-16(3)4)24(31)26-23(21)30)20(29)12-18-10-7-9-17-8-5-6-11-19(17)18/h5-11,15-16H,12-14,25H2,1-4H3,(H,26,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.529 g/mol  logS: -5.65406  SlogP: 3.20247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240284  Sterimol/B1: 3.48633  Sterimol/B2: 3.7822  Sterimol/B3: 5.89498
  Sterimol/B4: 9.1047  Sterimol/L: 13.9828 
 
 Surface and Volume Properties
  Accessible surface: 672.434  Positive charged surface: 415.358  Negative charged surface: 249.318  Volume: 415.625
  Hydrophobic surface: 478.138  Hydrophilic surface: 194.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.