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CHEMBLOCK-ZINC04629465

 MMsINC code: MMs00566987
Type: Neutral
Formula: C20H23N5O3
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)c1ccc(cc1)C)N1CCCC1)C
InChI:   InChI=1/C20H23N5O3/c1-13-6-8-14(9-7-13)15(26)12-25-16-17(21-19(25)24-10-4-5-11-24)22(2)20(28)23(3)18(16)27/h6-9H,4-5,10-12H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.436 g/mol  logS: -4.34303  SlogP: 2.58282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838132  Sterimol/B1: 3.40107  Sterimol/B2: 3.97448  Sterimol/B3: 5.81194
  Sterimol/B4: 7.66992  Sterimol/L: 16.7149 
 
 Surface and Volume Properties
  Accessible surface: 644.856  Positive charged surface: 462.046  Negative charged surface: 182.81  Volume: 360.125
  Hydrophobic surface: 524.777  Hydrophilic surface: 120.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.