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NANOSIN-ZINC01513823

 MMsINC code: MMs02197936
Type: Neutral
Formula: C27H23N3O2
SMILES:   O=C(NC(C(=O)NC(c1ccccc1)c1ccccc1)c1ccccc1)c1ncccc1
InChI:   InChI=1/C27H23N3O2/c31-26(23-18-10-11-19-28-23)30-25(22-16-8-3-9-17-22)27(32)29-24(20-12-4-1-5-13-20)21-14-6-2-7-15-21/h1-19,24-25H,(H,29,32)(H,30,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.5 g/mol  logS: -5.90206  SlogP: 4.6495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226389  Sterimol/B1: 2.661  Sterimol/B2: 5.14402  Sterimol/B3: 6.49727
  Sterimol/B4: 8.09687  Sterimol/L: 17.6849 
 
 Surface and Volume Properties
  Accessible surface: 719.259  Positive charged surface: 409.543  Negative charged surface: 309.716  Volume: 419.375
  Hydrophobic surface: 643.523  Hydrophilic surface: 75.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.