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IBS-ZINC05240776

 MMsINC code: MMs01933152
Type: Neutral
Formula: C21H27N5O
SMILES:   O1CCN(CC1)CCCNC=1n2ncc(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C21H27N5O/c1-16-4-6-18(7-5-16)19-15-23-26-20(14-17(2)24-21(19)26)22-8-3-9-25-10-12-27-13-11-25/h4-7,14-15,22H,3,8-13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.481 g/mol  logS: -4.32374  SlogP: 3.07482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195533  Sterimol/B1: 3.10028  Sterimol/B2: 3.21895  Sterimol/B3: 4.1084
  Sterimol/B4: 6.18092  Sterimol/L: 21.94 
 
 Surface and Volume Properties
  Accessible surface: 689.038  Positive charged surface: 517.221  Negative charged surface: 171.817  Volume: 370.125
  Hydrophobic surface: 629.919  Hydrophilic surface: 59.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01933153
IBS-ZINC05240776