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CHEMDIV-ZINC02923929

 MMsINC code: MMs00891945
Type: Neutral
Formula: C22H25N3O2
SMILES:   O(CC)c1ccccc1CNC(=O)c1cc2ncn(c2cc1)C1CCCC1
InChI:   InChI=1/C22H25N3O2/c1-2-27-21-10-6-3-7-17(21)14-23-22(26)16-11-12-20-19(13-16)24-15-25(20)18-8-4-5-9-18/h3,6-7,10-13,15,18H,2,4-5,8-9,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.461 g/mol  logS: -4.94613  SlogP: 4.842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858824  Sterimol/B1: 2.4754  Sterimol/B2: 3.58568  Sterimol/B3: 5.43417
  Sterimol/B4: 8.23585  Sterimol/L: 18.0182 
 
 Surface and Volume Properties
  Accessible surface: 669.602  Positive charged surface: 439.164  Negative charged surface: 230.438  Volume: 366.125
  Hydrophobic surface: 570.922  Hydrophilic surface: 98.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.