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ASINEX-ZINC04135785

 MMsINC code: MMs00309736
Type: Neutral
Formula: C20H27N5O4
SMILES:   O(CC(O)Cn1c2c(nc1NCCC)N(C)C(=O)N(C)C2=O)c1ccccc1C
InChI:   InChI=1/C20H27N5O4/c1-5-10-21-19-22-17-16(18(27)24(4)20(28)23(17)3)25(19)11-14(26)12-29-15-9-7-6-8-13(15)2/h6-9,14,26H,5,10-12H2,1-4H3,(H,21,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -3.41816  SlogP: 2.36152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891539  Sterimol/B1: 2.40737  Sterimol/B2: 4.23093  Sterimol/B3: 4.48552
  Sterimol/B4: 12.6996  Sterimol/L: 17.7382 
 
 Surface and Volume Properties
  Accessible surface: 711.327  Positive charged surface: 530.336  Negative charged surface: 180.991  Volume: 386.375
  Hydrophobic surface: 564.01  Hydrophilic surface: 147.317
 
 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.