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ANALYTICONDISCOVERY-ZINC03842152

 MMsINC code: MMs00028920
Type: Neutral
Formula: C18H24N4O5
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)C)Cc1cccnc1)C
InChI:   InChI=1/C18H24N4O5/c1-12(23)21-7-8-22(13(2)24)16(11-21)17(25)20-15(18(26)27-3)9-14-5-4-6-19-10-14/h4-6,10,15-16H,7-9,11H2,1-3H3,(H,20,25)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.413 g/mol  logS: -1.03923  SlogP: -0.63893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100591  Sterimol/B1: 3.004  Sterimol/B2: 4.51311  Sterimol/B3: 5.10852
  Sterimol/B4: 7.64824  Sterimol/L: 14.3087 
 
 Surface and Volume Properties
  Accessible surface: 617.586  Positive charged surface: 449.812  Negative charged surface: 167.775  Volume: 351.625
  Hydrophobic surface: 501.649  Hydrophilic surface: 115.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.