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CHEMDIV-ZINC06798571

 MMsINC code: MMs01026912
Type: Neutral
Formula: C20H25N5O4
SMILES:   O(C)c1ccc(cc1)-c1nn2c(c1)C(=O)N(N=C2)CC(=O)NCCCOC(C)C
InChI:   InChI=1/C20H25N5O4/c1-14(2)29-10-4-9-21-19(26)12-24-20(27)18-11-17(23-25(18)13-22-24)15-5-7-16(28-3)8-6-15/h5-8,11,13-14H,4,9-10,12H2,1-3H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -4.16407  SlogP: 1.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215017  Sterimol/B1: 2.9851  Sterimol/B2: 4.27617  Sterimol/B3: 4.33119
  Sterimol/B4: 5.54154  Sterimol/L: 25.0833 
 
 Surface and Volume Properties
  Accessible surface: 734.167  Positive charged surface: 514.597  Negative charged surface: 219.57  Volume: 380.25
  Hydrophobic surface: 518.026  Hydrophilic surface: 216.141
 
 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.