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CHEMDIV-ZINC04056531

 MMsINC code: MMs00924257
Type: Neutral
Formula: C23H27N3O2
SMILES:   O=C1N(C(c2c1cccc2)C(=O)NCc1cccnc1)C1CCCCCCC1
InChI:   InChI=1/C23H27N3O2/c27-22(25-16-17-9-8-14-24-15-17)21-19-12-6-7-13-20(19)23(28)26(21)18-10-4-2-1-3-5-11-18/h6-9,12-15,18,21H,1-5,10-11,16H2,(H,25,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.488 g/mol  logS: -4.73133  SlogP: 4.3697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091519  Sterimol/B1: 3.4102  Sterimol/B2: 3.44715  Sterimol/B3: 4.62591
  Sterimol/B4: 8.95946  Sterimol/L: 16.3003 
 
 Surface and Volume Properties
  Accessible surface: 635.449  Positive charged surface: 434.023  Negative charged surface: 201.426  Volume: 373.75
  Hydrophobic surface: 571.614  Hydrophilic surface: 63.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.