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NANOSIN-ZINC03898841

 MMsINC code: MMs02203560
Type: Neutral
Formula: C25H29NO2
SMILES:   O(C)c1ccc(cc1)\C=N/c1ccc(cc1)\C=C\1/C(=O)C(CCC/1C)C(C)C
InChI:   InChI=1/C25H29NO2/c1-17(2)23-14-5-18(3)24(25(23)27)15-19-6-10-21(11-7-19)26-16-20-8-12-22(28-4)13-9-20/h6-13,15-18,23H,5,14H2,1-4H3/b24-15-,26-16-/t18-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.512 g/mol  logS: -6.55742  SlogP: 6.1004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0569077  Sterimol/B1: 2.41832  Sterimol/B2: 3.69249  Sterimol/B3: 3.93923
  Sterimol/B4: 8.93922  Sterimol/L: 17.0914 
 
 Surface and Volume Properties
  Accessible surface: 657.538  Positive charged surface: 473.367  Negative charged surface: 184.171  Volume: 391.5
  Hydrophobic surface: 550.321  Hydrophilic surface: 107.217
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.