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ASINEX-ZINC04386238

 MMsINC code: MMs00330909
Type: Neutral
Formula: C20H25N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCC=C)N(C)C(=O)N(C)C2=O)c1ccc(cc1)C
InChI:   InChI=1/C20H25N5O4/c1-5-10-21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14(26)12-29-15-8-6-13(2)7-9-15/h5-9,14,26H,1,10-12H2,2-4H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.451 g/mol  logS: -3.69886  SlogP: 2.13752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497886  Sterimol/B1: 3.30142  Sterimol/B2: 4.29386  Sterimol/B3: 6.26562
  Sterimol/B4: 8.69403  Sterimol/L: 18.6953 
 
 Surface and Volume Properties
  Accessible surface: 706.425  Positive charged surface: 495.461  Negative charged surface: 210.964  Volume: 378.75
  Hydrophobic surface: 524.671  Hydrophilic surface: 181.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.