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CHEMDIV-ZINC03033914

 MMsINC code: MMs00906007
Type: Neutral
Formula: C20H25N3O3
SMILES:   O1CCOC12CCN(CC2)C(=O)c1cc2nc(CC)c(nc2cc1)CC
InChI:   InChI=1/C20H25N3O3/c1-3-15-16(4-2)22-18-13-14(5-6-17(18)21-15)19(24)23-9-7-20(8-10-23)25-11-12-26-20/h5-6,13H,3-4,7-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.7901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.438 g/mol  logS: -2.797  SlogP: 2.73364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0951305  Sterimol/B1: 2.24341  Sterimol/B2: 4.05948  Sterimol/B3: 5.91634
  Sterimol/B4: 6.61332  Sterimol/L: 16.4588 
 
 Surface and Volume Properties
  Accessible surface: 619.38  Positive charged surface: 453.338  Negative charged surface: 166.042  Volume: 346.875
  Hydrophobic surface: 498.893  Hydrophilic surface: 120.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.