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ASINEX-ZINC00850907

 MMsINC code: MMs00192469
Type: Neutral
Formula: C20H27N5O4
SMILES:   O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)NCc1ccc(cc1)C)C
InChI:   InChI=1/C20H27N5O4/c1-12(2)29-11-15(26)10-25-16-17(24(4)20(28)23-18(16)27)22-19(25)21-9-14-7-5-13(3)6-8-14/h5-8,12,15,26H,9-11H2,1-4H3,(H,21,22)(H,23,27,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.7846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.467 g/mol  logS: -4.02886  SlogP: 2.42192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076008  Sterimol/B1: 3.33555  Sterimol/B2: 3.7768  Sterimol/B3: 5.17901
  Sterimol/B4: 10.4686  Sterimol/L: 16.0125 
 
 Surface and Volume Properties
  Accessible surface: 714.859  Positive charged surface: 497.656  Negative charged surface: 217.204  Volume: 384.25
  Hydrophobic surface: 494.964  Hydrophilic surface: 219.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.