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ANALYTICONDISCOVERY-ZINC03840407

 MMsINC code: MMs00027213
Type: Neutral
Formula: C20H29N5O5
SMILES:   OC(C(=O)N1CCC(NC(=O)c2ccncc2)CC1C(=O)NC(C(C)C)C(=O)N)C
InChI:   InChI=1/C20H29N5O5/c1-11(2)16(17(21)27)24-19(29)15-10-14(6-9-25(15)20(30)12(3)26)23-18(28)13-4-7-22-8-5-13/h4-5,7-8,11-12,14-16,26H,6,9-10H2,1-3H3,(H2,21,27)(H,23,28)(H,24,29)/t12-,14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.482 g/mol  logS: -2.19838  SlogP: -0.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173534  Sterimol/B1: 2.1848  Sterimol/B2: 3.38613  Sterimol/B3: 5.23076
  Sterimol/B4: 10.3171  Sterimol/L: 16.4274 
 
 Surface and Volume Properties
  Accessible surface: 672.373  Positive charged surface: 465.432  Negative charged surface: 206.941  Volume: 389.375
  Hydrophobic surface: 396.916  Hydrophilic surface: 275.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.