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IBS-ZINC04038235

 MMsINC code: MMs01876370
Type: Neutral
Formula: C20H27N5O5
SMILES:   O(CC(O)Cn1c2c(nc1NCCCOC)N(C)C(=O)NC2=O)c1cc(ccc1)C
InChI:   InChI=1/C20H27N5O5/c1-13-6-4-7-15(10-13)30-12-14(26)11-25-16-17(24(2)20(28)23-18(16)27)22-19(25)21-8-5-9-29-3/h4,6-7,10,14,26H,5,8-9,11-12H2,1-3H3,(H,21,22)(H,23,27,28)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.2011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.466 g/mol  logS: -3.65303  SlogP: 1.64582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637371  Sterimol/B1: 2.3671  Sterimol/B2: 5.92337  Sterimol/B3: 7.52246
  Sterimol/B4: 8.85776  Sterimol/L: 17.1556 
 
 Surface and Volume Properties
  Accessible surface: 740.883  Positive charged surface: 551.544  Negative charged surface: 189.339  Volume: 393.25
  Hydrophobic surface: 557.211  Hydrophilic surface: 183.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.