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CHEMDIV-ZINC03025651

 MMsINC code: MMs00904347
Type: Neutral
Formula: C22H26N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2nc(n(c2cc1)-c1cc(ccc1)C)C
InChI:   InChI=1/C22H26N4O2/c1-16-4-3-5-19(14-16)26-17(2)24-20-15-18(6-7-21(20)26)22(27)23-8-9-25-10-12-28-13-11-25/h3-7,14-15H,8-13H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.32416  SlogP: 2.70434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354759  Sterimol/B1: 2.19935  Sterimol/B2: 2.91191  Sterimol/B3: 5.68411
  Sterimol/B4: 6.92064  Sterimol/L: 20.4121 
 
 Surface and Volume Properties
  Accessible surface: 687.64  Positive charged surface: 480.477  Negative charged surface: 207.163  Volume: 380.75
  Hydrophobic surface: 600.862  Hydrophilic surface: 86.778
 
 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


MMs00904348
CHEMDIV-ZINC03025651