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IBS-ZINC06664708

 MMsINC code: MMs01963836
Type: Neutral
Formula: C21H27N5O3
SMILES:   O(C)c1ccc(cc1)CC(=O)NCC(=O)N1CCC2(NCCc3[nH]cnc23)CC1
InChI:   InChI=1/C21H27N5O3/c1-29-16-4-2-15(3-5-16)12-18(27)22-13-19(28)26-10-7-21(8-11-26)20-17(6-9-25-21)23-14-24-20/h2-5,14,25H,6-13H2,1H3,(H,22,27)(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -2.89059  SlogP: 1.05204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584934  Sterimol/B1: 2.14844  Sterimol/B2: 3.72562  Sterimol/B3: 5.55533
  Sterimol/B4: 6.67384  Sterimol/L: 21.0717 
 
 Surface and Volume Properties
  Accessible surface: 687.901  Positive charged surface: 541.455  Negative charged surface: 146.446  Volume: 379.375
  Hydrophobic surface: 546.391  Hydrophilic surface: 141.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01963837
IBS-ZINC06664708