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PUBCHEM-ZINC03626342

 MMsINC code: MMs03025932
Type: Neutral
Formula: C23H20N6O5
SMILES:   O(C(=O)Nc1ccc(cc1)C=1NC=2N(C=1)C(=O)c1ncn(c1N=2)COCCO)c1cccc
c1
InChI:   InChI=1/C23H20N6O5/c30-10-11-33-14-28-13-24-19-20(28)27-22-26-18(12-29(22)21(19)31)15-6-8-16(9-7-15)25-23(32)34-17-4-2-1-3-5-17/h1-9,12-13,30H,10-11,14H2,(H,25,32)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.45 g/mol  logS: -4.80079  SlogP: 2.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160431  Sterimol/B1: 3.0214  Sterimol/B2: 4.0625  Sterimol/B3: 4.12226
  Sterimol/B4: 5.83358  Sterimol/L: 25.4657 
 
 Surface and Volume Properties
  Accessible surface: 770.57  Positive charged surface: 486.652  Negative charged surface: 283.918  Volume: 406.875
  Hydrophobic surface: 544.462  Hydrophilic surface: 226.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.