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TOSLAB-ZINC05274899

 MMsINC code: MMs03949910
Type: Neutral
Formula: C23H23N3O3
SMILES:   O=C1N(C(=O)CC1NCCc1c2cc(ccc2[nH]c1)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C23H23N3O3/c1-14-3-8-20-19(11-14)17(13-25-20)9-10-24-21-12-22(28)26(23(21)29)18-6-4-16(5-7-18)15(2)27/h3-8,11,13,21,24-25H,9-10,12H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.455 g/mol  logS: -4.57145  SlogP: 3.14309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384664  Sterimol/B1: 2.29657  Sterimol/B2: 2.86588  Sterimol/B3: 3.53723
  Sterimol/B4: 9.92249  Sterimol/L: 18.7328 
 
 Surface and Volume Properties
  Accessible surface: 693.938  Positive charged surface: 409.245  Negative charged surface: 279.909  Volume: 378.5
  Hydrophobic surface: 523.505  Hydrophilic surface: 170.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.