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ENAMINE-ZINC05428236

 MMsINC code: MMs01611861
Type: Neutral
Formula: C21H19N5O3
SMILES:   O(C)c1cc(ccc1)CNC(=O)CN1C=Nc2n(ncc2C1=O)-c1ccccc1
InChI:   InChI=1/C21H19N5O3/c1-29-17-9-5-6-15(10-17)11-22-19(27)13-25-14-23-20-18(21(25)28)12-24-26(20)16-7-3-2-4-8-16/h2-10,12,14H,11,13H2,1H3,(H,22,27)

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Potential Energy
Epot(MMFF94)=94.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -4.43776  SlogP: 2.5793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0179459  Sterimol/B1: 3.18333  Sterimol/B2: 3.62059  Sterimol/B3: 4.18352
  Sterimol/B4: 5.75203  Sterimol/L: 22.0451 
 
 Surface and Volume Properties
  Accessible surface: 680.854  Positive charged surface: 438.377  Negative charged surface: 242.477  Volume: 361.5
  Hydrophobic surface: 542.82  Hydrophilic surface: 138.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.