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NANOSIN-ZINC01510141

 MMsINC code: MMs02196521
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)=141.106 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: 0.0999994  Sterimol/B1: 2.4793  Sterimol/B2: 3.11255  Sterimol/B3: 5.5931
  Sterimol/B4: 8.16833  Sterimol/L: 16.2959 
 
 Surface and Volume Properties
  Accessible surface: 659.938  Positive charged surface: 482.978  Negative charged surface: 176.96  Volume: 394.75
  Hydrophobic surface: 558.348  Hydrophilic surface: 101.59
 
 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.