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NANOSIN-ZINC04420672

 MMsINC code: MMs02206578
Type: Neutral
Formula: C25H23N3O3
SMILES:   OCCNC(=O)/C(/NC(=O)c1ccccc1)=C\c1cc2c3c(n(c2cc1)C)cccc3
InChI:   InChI=1/C25H23N3O3/c1-28-22-10-6-5-9-19(22)20-15-17(11-12-23(20)28)16-21(25(31)26-13-14-29)27-24(30)18-7-3-2-4-8-18/h2-12,15-16,29H,13-14H2,1H3,(H,26,31)(H,27,30)/b21-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.477 g/mol  logS: -5.8709  SlogP: 3.5701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117288  Sterimol/B1: 3.01318  Sterimol/B2: 5.11197  Sterimol/B3: 5.19068
  Sterimol/B4: 7.02023  Sterimol/L: 18.8875 
 
 Surface and Volume Properties
  Accessible surface: 687.487  Positive charged surface: 426.222  Negative charged surface: 256.085  Volume: 399.625
  Hydrophobic surface: 581.821  Hydrophilic surface: 105.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.