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ASINEX-ZINC00285514

 MMsINC code: MMs00108768
Type: Neutral
Formula: C18H21N3O2
SMILES:   O(C)c1cccc(CNc2nc3c(n2CCC)cccc3)c1O
InChI:   InChI=1/C18H21N3O2/c1-3-11-21-15-9-5-4-8-14(15)20-18(21)19-12-13-7-6-10-16(23-2)17(13)22/h4-10,22H,3,11-12H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.385 g/mol  logS: -4.0821  SlogP: 4.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733282  Sterimol/B1: 2.15237  Sterimol/B2: 3.8731  Sterimol/B3: 4.06197
  Sterimol/B4: 8.85948  Sterimol/L: 16.8022 
 
 Surface and Volume Properties
  Accessible surface: 590.454  Positive charged surface: 406.801  Negative charged surface: 183.653  Volume: 314
  Hydrophobic surface: 482.923  Hydrophilic surface: 107.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.