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CHEMDIV-ZINC00098762

 MMsINC code: MMs00832558
Type: Neutral
Formula: C21H23N3O
SMILES:   O(CC)c1ccc(cc1)-c1nnc(N2CCCCC2)c2c1cccc2
InChI:   InChI=1/C21H23N3O/c1-2-25-17-12-10-16(11-13-17)20-18-8-4-5-9-19(18)21(23-22-20)24-14-6-3-7-15-24/h4-5,8-13H,2-3,6-7,14-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.435 g/mol  logS: -5.76303  SlogP: 4.6858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430919  Sterimol/B1: 3.54165  Sterimol/B2: 3.60794  Sterimol/B3: 3.76185
  Sterimol/B4: 6.38312  Sterimol/L: 19.274 
 
 Surface and Volume Properties
  Accessible surface: 612.75  Positive charged surface: 405.481  Negative charged surface: 196.67  Volume: 338.5
  Hydrophobic surface: 538.46  Hydrophilic surface: 74.29
 
 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.