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ANALYTICONDISCOVERY-ZINC04147955

 MMsINC code: MMs00029219
Type: Neutral
Formula: C21H31N5O6
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)NC(C)C)C(=O)COC)Cc1cccnc1)C
InChI:   InChI=1/C21H31N5O6/c1-14(2)23-21(30)25-8-9-26(18(27)13-31-3)17(12-25)19(28)24-16(20(29)32-4)10-15-6-5-7-22-11-15/h5-7,11,14,16-17H,8-10,12-13H2,1-4H3,(H,23,30)(H,24,28)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.508 g/mol  logS: -1.66279  SlogP: -0.44093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548787  Sterimol/B1: 2.13886  Sterimol/B2: 4.81025  Sterimol/B3: 6.29218
  Sterimol/B4: 9.7641  Sterimol/L: 18.4207 
 
 Surface and Volume Properties
  Accessible surface: 757.152  Positive charged surface: 600.479  Negative charged surface: 156.673  Volume: 423.75
  Hydrophobic surface: 606.668  Hydrophilic surface: 150.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.