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NCID-ZINC05431940

 MMsINC code: MMs02461186
Type: Neutral
Formula: C20H24N4O4
SMILES:   O(C(=O)C/1=NC=2CCCCC=2N(CCOC)\C\1=N\C(=O)Nc1ccccc1)C
InChI:   InChI=1/C20H24N4O4/c1-27-13-12-24-16-11-7-6-10-15(16)22-17(19(25)28-2)18(24)23-20(26)21-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,21,26)/b23-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.436 g/mol  logS: -3.88319  SlogP: 2.9786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14045  Sterimol/B1: 2.41316  Sterimol/B2: 3.43708  Sterimol/B3: 6.02171
  Sterimol/B4: 9.05666  Sterimol/L: 16.6749 
 
 Surface and Volume Properties
  Accessible surface: 625.487  Positive charged surface: 474.758  Negative charged surface: 150.729  Volume: 358.375
  Hydrophobic surface: 532.514  Hydrophilic surface: 92.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.