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IBS-ZINC04090711

 MMsINC code: MMs01880652
Type: Neutral
Formula: C20H20N4O5
SMILES:   O=C1Nc2c(N(C1)C(=O)NCC(=O)NC(Cc1ccccc1)C(O)=O)cccc2
InChI:   InChI=1/C20H20N4O5/c25-17(23-15(19(27)28)10-13-6-2-1-3-7-13)11-21-20(29)24-12-18(26)22-14-8-4-5-9-16(14)24/h1-9,15H,10-12H2,(H,21,29)(H,22,26)(H,23,25)(H,27,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.403 g/mol  logS: -3.67091  SlogP: 0.96677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657413  Sterimol/B1: 2.4496  Sterimol/B2: 3.11278  Sterimol/B3: 4.65222
  Sterimol/B4: 8.99037  Sterimol/L: 17.1589 
 
 Surface and Volume Properties
  Accessible surface: 657.318  Positive charged surface: 385.229  Negative charged surface: 272.089  Volume: 357.25
  Hydrophobic surface: 420.834  Hydrophilic surface: 236.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01880653
IBS-ZINC04090711