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NANOSIN-ZINC04256165

 MMsINC code: MMs02204558
Type: Neutral
Formula: C31H39N3O4
SMILES:   O(CCCCCC)c1ccc(NC(=O)c2ccc(nc2)C(=O)Nc2ccc(OCCCCCC)cc2)cc1
InChI:   InChI=1/C31H39N3O4/c1-3-5-7-9-21-37-27-16-12-25(13-17-27)33-30(35)24-11-20-29(32-23-24)31(36)34-26-14-18-28(19-15-26)38-22-10-8-6-4-2/h11-20,23H,3-10,21-22H2,1-2H3,(H,33,35)(H,34,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 517.67 g/mol  logS: -8.46968  SlogP: 7.5044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0049344  Sterimol/B1: 2.36064  Sterimol/B2: 2.4519  Sterimol/B3: 3.84985
  Sterimol/B4: 6.96549  Sterimol/L: 35.3034 
 
 Surface and Volume Properties
  Accessible surface: 990.157  Positive charged surface: 690.948  Negative charged surface: 299.208  Volume: 531
  Hydrophobic surface: 832.558  Hydrophilic surface: 157.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.