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CHEMDIV-ZINC03025575

 MMsINC code: MMs00904333
Type: Neutral
Formula: C22H26N4O2
SMILES:   O1CCN(CC1)CCNC(=O)c1cc2ncn(c2cc1)-c1ccc(cc1C)C
InChI:   InChI=1/C22H26N4O2/c1-16-3-5-20(17(2)13-16)26-15-24-19-14-18(4-6-21(19)26)22(27)23-7-8-25-9-11-28-12-10-25/h3-6,13-15H,7-12H2,1-2H3,(H,23,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.49234  SlogP: 2.70434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365957  Sterimol/B1: 2.38338  Sterimol/B2: 3.37881  Sterimol/B3: 4.50007
  Sterimol/B4: 7.85136  Sterimol/L: 20.6424 
 
 Surface and Volume Properties
  Accessible surface: 680.278  Positive charged surface: 484.015  Negative charged surface: 196.264  Volume: 375.625
  Hydrophobic surface: 595.055  Hydrophilic surface: 85.223
 
 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


MMs00904334
CHEMDIV-ZINC03025575