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ANALYTICONDISCOVERY-ZINC04147979

 MMsINC code: MMs00029238
Type: Neutral
Formula: C21H29N5O6
SMILES:   O1CCN(CC1)C(=O)N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)C
InChI:   InChI=1/C21H29N5O6/c1-15(27)25-6-7-26(21(30)24-8-10-32-11-9-24)18(14-25)19(28)23-17(20(29)31-2)12-16-4-3-5-22-13-16/h3-5,13,17-18H,6-12,14H2,1-2H3,(H,23,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.492 g/mol  logS: -1.05858  SlogP: -0.73323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117117  Sterimol/B1: 3.08523  Sterimol/B2: 3.28265  Sterimol/B3: 4.74585
  Sterimol/B4: 9.88081  Sterimol/L: 14.8509 
 
 Surface and Volume Properties
  Accessible surface: 660.347  Positive charged surface: 510.12  Negative charged surface: 150.227  Volume: 411.125
  Hydrophobic surface: 539.759  Hydrophilic surface: 120.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.