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CHEMDIV-ZINC00423360

 MMsINC code: MMs00850325
Type: Neutral
Formula: C19H23N3O3
SMILES:   O(C)c1c(OC)cc(cc1OC)CNc1cc2ncn(c2cc1)CC
InChI:   InChI=1/C19H23N3O3/c1-5-22-12-21-15-10-14(6-7-16(15)22)20-11-13-8-17(23-2)19(25-4)18(9-13)24-3/h6-10,12,20H,5,11H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.411 g/mol  logS: -3.7413  SlogP: 4.2269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513851  Sterimol/B1: 2.44626  Sterimol/B2: 4.93093  Sterimol/B3: 5.1451
  Sterimol/B4: 6.90313  Sterimol/L: 18.8934 
 
 Surface and Volume Properties
  Accessible surface: 638.822  Positive charged surface: 508.999  Negative charged surface: 129.823  Volume: 339.5
  Hydrophobic surface: 549.304  Hydrophilic surface: 89.518
 
 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: no related molecules available.