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IBS-ZINC02290179

 MMsINC code: MMs01824805
Type: Neutral
Formula: C22H23N5O
SMILES:   O(C)c1cc2c3ncnc(N4CCN(CC4)Cc4ccccc4)c3[nH]c2cc1
InChI:   InChI=1/C22H23N5O/c1-28-17-7-8-19-18(13-17)20-21(25-19)22(24-15-23-20)27-11-9-26(10-12-27)14-16-5-3-2-4-6-16/h2-8,13,15,25H,9-12,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.46 g/mol  logS: -4.4968  SlogP: 3.7083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464309  Sterimol/B1: 3.60204  Sterimol/B2: 3.75532  Sterimol/B3: 3.7624
  Sterimol/B4: 8.04802  Sterimol/L: 19.0523 
 
 Surface and Volume Properties
  Accessible surface: 651.681  Positive charged surface: 468.235  Negative charged surface: 176.787  Volume: 365.625
  Hydrophobic surface: 544.625  Hydrophilic surface: 107.056
 
 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


MMs01824806
IBS-ZINC02290179