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IBS-ZINC05024811

 MMsINC code: MMs01912903
Type: Neutral
Formula: C21H26N4O2
SMILES:   O(C)c1cccc(-c2nc(NCCN(CC)CC)c3c(n2)cccc3)c1O
InChI:   InChI=1/C21H26N4O2/c1-4-25(5-2)14-13-22-20-15-9-6-7-11-17(15)23-21(24-20)16-10-8-12-18(27-3)19(16)26/h6-12,26H,4-5,13-14H2,1-3H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.465 g/mol  logS: -5.16854  SlogP: 3.7647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392903  Sterimol/B1: 2.1678  Sterimol/B2: 5.0483  Sterimol/B3: 5.27097
  Sterimol/B4: 8.17469  Sterimol/L: 17.9298 
 
 Surface and Volume Properties
  Accessible surface: 668.172  Positive charged surface: 472.295  Negative charged surface: 184.925  Volume: 369.25
  Hydrophobic surface: 541.28  Hydrophilic surface: 126.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01912904
IBS-ZINC05024811