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ANALYTICONDISCOVERY-ZINC04277930

 MMsINC code: MMs00035462
Type: Neutral
Formula: C21H27N5O5
SMILES:   O(CC(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)C)C
InChI:   InChI=1/C21H27N5O5/c1-13(27)25-7-8-26(19(28)12-31-2)18(11-25)21(30)24-17(20(22)29)9-14-10-23-16-6-4-3-5-15(14)16/h3-6,10,17-18,23H,7-9,11-12H2,1-2H3,(H2,22,29)(H,24,30)/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.477 g/mol  logS: -2.59294  SlogP: -0.61383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881872  Sterimol/B1: 2.50288  Sterimol/B2: 3.97949  Sterimol/B3: 4.242
  Sterimol/B4: 11.2985  Sterimol/L: 15.8965 
 
 Surface and Volume Properties
  Accessible surface: 693.716  Positive charged surface: 488.442  Negative charged surface: 201.538  Volume: 399.625
  Hydrophobic surface: 489.174  Hydrophilic surface: 204.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.