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ANALYTICONDISCOVERY-ZINC05414495

 MMsINC code: MMs00036966
Type: Neutral
Formula: C19H25N5O5
SMILES:   O=C1NCCCC1NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)COC
InChI:   InChI=1/C19H25N5O5/c1-29-12-16(25)24-9-8-23(19(28)13-4-2-6-20-10-13)11-15(24)18(27)22-14-5-3-7-21-17(14)26/h2,4,6,10,14-15H,3,5,7-9,11-12H2,1H3,(H,21,26)(H,22,27)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.439 g/mol  logS: -1.42246  SlogP: -1.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913155  Sterimol/B1: 2.33791  Sterimol/B2: 2.9265  Sterimol/B3: 3.88513
  Sterimol/B4: 14.0446  Sterimol/L: 14.4444 
 
 Surface and Volume Properties
  Accessible surface: 653.76  Positive charged surface: 519.893  Negative charged surface: 133.868  Volume: 367.5
  Hydrophobic surface: 495.742  Hydrophilic surface: 158.018
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.