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CHEMBLOCK-ZINC04743975

 MMsINC code: MMs00575780
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C1NC(CCCCCC(=O)Nc2c3c(ccc2)cccc3)C(N1)C
InChI:   InChI=1/C20H25N3O2/c1-14-17(23-20(25)21-14)11-3-2-4-13-19(24)22-18-12-7-9-15-8-5-6-10-16(15)18/h5-10,12,14,17H,2-4,11,13H2,1H3,(H,22,24)(H2,21,23,25)/t14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.95714  SlogP: 3.7987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332921  Sterimol/B1: 2.39017  Sterimol/B2: 4.54228  Sterimol/B3: 5.43638
  Sterimol/B4: 5.98381  Sterimol/L: 20.3201 
 
 Surface and Volume Properties
  Accessible surface: 644.092  Positive charged surface: 424.531  Negative charged surface: 209.388  Volume: 341.625
  Hydrophobic surface: 483.244  Hydrophilic surface: 160.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.