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CHEMBLOCK-ZINC04735541

 MMsINC code: MMs00575176
Type: Neutral
Formula: C21H22N4O2
SMILES:   O(C(=O)C=1C(n2c3c(nc2NC=1CCC)cccc3)c1cccnc1)CC
InChI:   InChI=1/C21H22N4O2/c1-3-8-16-18(20(26)27-4-2)19(14-9-7-12-22-13-14)25-17-11-6-5-10-15(17)23-21(25)24-16/h5-7,9-13,19H,3-4,8H2,1-2H3,(H,23,24)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.433 g/mol  logS: -4.79608  SlogP: 4.159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.288959  Sterimol/B1: 2.45909  Sterimol/B2: 4.5336  Sterimol/B3: 6.44238
  Sterimol/B4: 8.05573  Sterimol/L: 14.5601 
 
 Surface and Volume Properties
  Accessible surface: 613.265  Positive charged surface: 406.043  Negative charged surface: 207.222  Volume: 353.625
  Hydrophobic surface: 479.436  Hydrophilic surface: 133.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.