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IBS-ZINC06661549

 MMsINC code: MMs01961983
Type: Neutral
Formula: C21H27N5O4
SMILES:   O(C)c1cc(ccc1OC)C(=O)NCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1
InChI:   InChI=1/C21H27N5O4/c1-29-16-4-3-14(11-17(16)30-2)20(28)22-12-18(27)26-9-6-21(7-10-26)19-15(5-8-25-21)23-13-24-19/h3-4,11,13,25H,5-10,12H2,1-2H3,(H,22,28)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.478 g/mol  logS: -2.8795  SlogP: 1.13177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428827  Sterimol/B1: 2.04592  Sterimol/B2: 4.40156  Sterimol/B3: 4.67563
  Sterimol/B4: 7.50689  Sterimol/L: 20.64 
 
 Surface and Volume Properties
  Accessible surface: 699.591  Positive charged surface: 560.032  Negative charged surface: 139.559  Volume: 384.5
  Hydrophobic surface: 550.503  Hydrophilic surface: 149.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01961984
IBS-ZINC06661549