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IBS-ZINC02356500

 MMsINC code: MMs01841953
Type: Neutral
Formula: C22H26N4O3
SMILES:   O1CCN(CC1)CCCNc1nc(nc2c1cccc2)-c1cccc(OC)c1O
InChI:   InChI=1/C22H26N4O3/c1-28-19-9-4-7-17(20(19)27)22-24-18-8-3-2-6-16(18)21(25-22)23-10-5-11-26-12-14-29-15-13-26/h2-4,6-9,27H,5,10-15H2,1H3,(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -5.00737  SlogP: 3.1452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186292  Sterimol/B1: 2.45503  Sterimol/B2: 3.08023  Sterimol/B3: 3.16935
  Sterimol/B4: 10.7761  Sterimol/L: 19.6735 
 
 Surface and Volume Properties
  Accessible surface: 695.387  Positive charged surface: 517.62  Negative charged surface: 166.696  Volume: 382.25
  Hydrophobic surface: 596.592  Hydrophilic surface: 98.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01841954
IBS-ZINC02356500