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IBS-ZINC04785197

 MMsINC code: MMs01892925
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)=150.928 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: 0.0104931  Sterimol/B1: 3.09028  Sterimol/B2: 3.24464  Sterimol/B3: 3.35301
  Sterimol/B4: 7.09647  Sterimol/L: 23.5968 
 
 Surface and Volume Properties
  Accessible surface: 734.072  Positive charged surface: 509.43  Negative charged surface: 224.643  Volume: 386.75
  Hydrophobic surface: 568.129  Hydrophilic surface: 165.943
 
 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.