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MAYBRIDGE-ZINC04324917

 MMsINC code: MMs02167020
Type: Neutral
Formula: C21H27N5O3
SMILES:   O1CCOc2c1cc(NC(=O)CN1CCN(CC1)c1ncc(cn1)CCC)cc2
InChI:   InChI=1/C21H27N5O3/c1-2-3-16-13-22-21(23-14-16)26-8-6-25(7-9-26)15-20(27)24-17-4-5-18-19(12-17)29-11-10-28-18/h4-5,12-14H,2-3,6-11,15H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.30056  SlogP: 1.96097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.031417  Sterimol/B1: 3.01194  Sterimol/B2: 3.25972  Sterimol/B3: 3.95589
  Sterimol/B4: 8.12361  Sterimol/L: 20.7646 
 
 Surface and Volume Properties
  Accessible surface: 709.584  Positive charged surface: 575.665  Negative charged surface: 133.919  Volume: 383
  Hydrophobic surface: 595.146  Hydrophilic surface: 114.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02167021
MAYBRIDGE-ZINC04324917