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IBS-ZINC02254665

 MMsINC code: MMs01816086
Type: Neutral
Formula: C21H23N5O4
SMILES:   O(C)c1ccc(cc1)\C=N\OCC(=O)N\N=C\1/c2c(N(CN(C)C)C/1=O)cccc2
InChI:   InChI=1/C21H23N5O4/c1-25(2)14-26-18-7-5-4-6-17(18)20(21(26)28)24-23-19(27)13-30-22-12-15-8-10-16(29-3)11-9-15/h4-12H,13-14H2,1-3H3,(H,23,27)/b22-12+,24-20-

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Potential Energy
Epot(MMFF94)=130.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.446 g/mol  logS: -3.99576  SlogP: 1.4319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00951569  Sterimol/B1: 1.969  Sterimol/B2: 3.20395  Sterimol/B3: 3.23375
  Sterimol/B4: 9.71844  Sterimol/L: 22.306 
 
 Surface and Volume Properties
  Accessible surface: 741.118  Positive charged surface: 528.947  Negative charged surface: 212.171  Volume: 388.25
  Hydrophobic surface: 581.095  Hydrophilic surface: 160.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.