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CHEMDIV-ZINC00997414

 MMsINC code: MMs00861298
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1CCCC1CNC(=O)c1cc(nc2c1cccc2)-c1ccc(OCC)cc1
InChI:   InChI=1/C23H24N2O3/c1-2-27-17-11-9-16(10-12-17)22-14-20(19-7-3-4-8-21(19)25-22)23(26)24-15-18-6-5-13-28-18/h3-4,7-12,14,18H,2,5-6,13,15H2,1H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -5.58734  SlogP: 4.2093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247655  Sterimol/B1: 2.9478  Sterimol/B2: 3.24737  Sterimol/B3: 3.7023
  Sterimol/B4: 11.7741  Sterimol/L: 16.6588 
 
 Surface and Volume Properties
  Accessible surface: 686.279  Positive charged surface: 448.496  Negative charged surface: 226.711  Volume: 372
  Hydrophobic surface: 592.058  Hydrophilic surface: 94.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.