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CHEMBLOCK-ZINC04709648

 MMsINC code: MMs00571982
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1CCN(CC1)Cc1ccc(NC(=O)c2n(c3c(c2)cccc3)C)cc1
InChI:   InChI=1/C21H23N3O2/c1-23-19-5-3-2-4-17(19)14-20(23)21(25)22-18-8-6-16(7-9-18)15-24-10-12-26-13-11-24/h2-9,14H,10-13,15H2,1H3,(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -3.85463  SlogP: 3.8884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385141  Sterimol/B1: 2.05639  Sterimol/B2: 3.30061  Sterimol/B3: 4.71556
  Sterimol/B4: 6.82448  Sterimol/L: 20.4697 
 
 Surface and Volume Properties
  Accessible surface: 624.816  Positive charged surface: 439.332  Negative charged surface: 179.76  Volume: 349.625
  Hydrophobic surface: 565.881  Hydrophilic surface: 58.935
 
 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


MMs00571983
CHEMBLOCK-ZINC04709648