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PEAKDALE-ZINC01738015

 MMsINC code: MMs02614302
Type: Neutral
Formula: C23H27N5O3
SMILES:   O1CCN(CC1)CCCNC(=O)c1ccc(nc1)-c1cn(nc1)-c1ccc(OC)cc1
InChI:   InChI=1/C23H27N5O3/c1-30-21-6-4-20(5-7-21)28-17-19(16-26-28)22-8-3-18(15-25-22)23(29)24-9-2-10-27-11-13-31-14-12-27/h3-8,15-17H,2,9-14H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.501 g/mol  logS: -3.26348  SlogP: 2.395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00930396  Sterimol/B1: 2.10897  Sterimol/B2: 2.86983  Sterimol/B3: 3.43489
  Sterimol/B4: 10.1321  Sterimol/L: 23.2869 
 
 Surface and Volume Properties
  Accessible surface: 756.192  Positive charged surface: 558.518  Negative charged surface: 197.675  Volume: 409
  Hydrophobic surface: 641.822  Hydrophilic surface: 114.37
 
 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


MMs02614303
PEAKDALE-ZINC01738015