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ASINEX-ZINC02336432

 MMsINC code: MMs00269375
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCC)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C
InChI:   InChI=1/C20H27N5O4/c1-5-9-21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14(26)12-29-15-8-6-7-13(2)10-15/h6-8,10,14,26H,5,9,11-12H2,1-4H3,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -3.73161  SlogP: 2.36152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655149  Sterimol/B1: 2.49539  Sterimol/B2: 3.85799  Sterimol/B3: 4.37421
  Sterimol/B4: 12.7317  Sterimol/L: 18.0875 
 
 Surface and Volume Properties
  Accessible surface: 709.29  Positive charged surface: 521.242  Negative charged surface: 188.048  Volume: 385.375
  Hydrophobic surface: 557.242  Hydrophilic surface: 152.048
 
 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.