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PUBCHEM-ZINC05431547

 MMsINC code: MMs03268078
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N(c2c(cccc2)C12NC(C1C2C(=O)N(Cc2ccccc2)C1=O)CC)C
InChI:   InChI=1/C23H23N3O3/c1-3-16-18-19(21(28)26(20(18)27)13-14-9-5-4-6-10-14)23(24-16)15-11-7-8-12-17(15)25(2)22(23)29/h4-12,16,18-19,24H,3,13H2,1-2H3/t16-,18-,19+,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -3.93173  SlogP: 2.6194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166412  Sterimol/B1: 1.969  Sterimol/B2: 3.22707  Sterimol/B3: 4.98705
  Sterimol/B4: 10.9949  Sterimol/L: 13.4732 
 
 Surface and Volume Properties
  Accessible surface: 590.642  Positive charged surface: 384.672  Negative charged surface: 205.97  Volume: 365.75
  Hydrophobic surface: 473.946  Hydrophilic surface: 116.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.