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CHEMBRIDGE-ZINC02111724

 MMsINC code: MMs00702527
Type: Neutral
Formula: C21H25N3O4
SMILES:   O1CCCC1CNc1nc2CC(CC(=O)c2cn1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H25N3O4/c1-26-19-6-5-13(10-20(19)27-2)14-8-17-16(18(25)9-14)12-23-21(24-17)22-11-15-4-3-7-28-15/h5-6,10,12,14-15H,3-4,7-9,11H2,1-2H3,(H,22,23,24)/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.448 g/mol  logS: -3.70927  SlogP: 2.99737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670326  Sterimol/B1: 2.26434  Sterimol/B2: 3.57063  Sterimol/B3: 5.53927
  Sterimol/B4: 7.8148  Sterimol/L: 20.6665 
 
 Surface and Volume Properties
  Accessible surface: 683.951  Positive charged surface: 547.073  Negative charged surface: 136.878  Volume: 367.375
  Hydrophobic surface: 566.083  Hydrophilic surface: 117.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.