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NANOSIN-ZINC04256964

 MMsINC code: MMs02205093
Type: Neutral
Formula: C30H32N2O4
SMILES:   O(C(=O)c1cc(nc2c1cccc2)-c1nc2c(cccc2)c(c1)C(OCCCCC)=O)CCCCC
InChI:   InChI=1/C30H32N2O4/c1-3-5-11-17-35-29(33)23-19-27(31-25-15-9-7-13-21(23)25)28-20-24(30(34)36-18-12-6-4-2)22-14-8-10-16-26(22)32-28/h7-10,13-16,19-20H,3-6,11-12,17-18H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.596 g/mol  logS: -8.80824  SlogP: 7.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00650111  Sterimol/B1: 2.48065  Sterimol/B2: 2.53938  Sterimol/B3: 6.91536
  Sterimol/B4: 9.10562  Sterimol/L: 24.9059 
 
 Surface and Volume Properties
  Accessible surface: 887.34  Positive charged surface: 594.416  Negative charged surface: 282.11  Volume: 485
  Hydrophobic surface: 741.724  Hydrophilic surface: 145.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.