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CHEMDIV-ZINC04992266

 MMsINC code: MMs00977286
Type: Neutral
Formula: C20H23N3O2
SMILES:   O(C(=O)CCc1c(c2c(nc1C)n(nc2C)-c1ccccc1)C)CC
InChI:   InChI=1/C20H23N3O2/c1-5-25-18(24)12-11-17-13(2)19-15(4)22-23(20(19)21-14(17)3)16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.423 g/mol  logS: -5.11742  SlogP: 3.84143  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0590189  Sterimol/B1: 2.12321  Sterimol/B2: 3.90784  Sterimol/B3: 4.87376
  Sterimol/B4: 6.74387  Sterimol/L: 18.9136 
 
 Surface and Volume Properties
  Accessible surface: 625.089  Positive charged surface: 385.114  Negative charged surface: 234.515  Volume: 341.5
  Hydrophobic surface: 547.148  Hydrophilic surface: 77.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.