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PUBCHEM-ZINC01418653

 MMsINC code: MMs02804219
Type: Neutral
Formula: C23H23N3O2
SMILES:   O=C(Nc1ccccc1)C1(NC(=O)c2nc3c(cc2)cccc3)CCCCC1
InChI:   InChI=1/C23H23N3O2/c27-21(20-14-13-17-9-5-6-12-19(17)25-20)26-23(15-7-2-8-16-23)22(28)24-18-10-3-1-4-11-18/h1,3-6,9-14H,2,7-8,15-16H2,(H,24,28)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -5.74004  SlogP: 4.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148217  Sterimol/B1: 2.15091  Sterimol/B2: 3.65838  Sterimol/B3: 4.39101
  Sterimol/B4: 9.65829  Sterimol/L: 16.9099 
 
 Surface and Volume Properties
  Accessible surface: 652.362  Positive charged surface: 386.946  Negative charged surface: 260.277  Volume: 364.5
  Hydrophobic surface: 595.445  Hydrophilic surface: 56.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.