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NANOSIN-ZINC01508468

 MMsINC code: MMs02195834
Type: Neutral
Formula: C28H24N2O3
SMILES:   O=C1N(CN(C(=O)C)c2cc(ccc2)C)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C28H24N2O3/c1-16-8-7-9-18(14-16)29(17(2)31)15-30-27(32)25-23-19-10-3-4-11-20(19)24(26(25)28(30)33)22-13-6-5-12-21(22)23/h3-14,23-26H,15H2,1-2H3/t23-,24+,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.511 g/mol  logS: -5.43611  SlogP: 4.19762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198803  Sterimol/B1: 3.06815  Sterimol/B2: 4.05719  Sterimol/B3: 5.08402
  Sterimol/B4: 8.01174  Sterimol/L: 15.9079 
 
 Surface and Volume Properties
  Accessible surface: 666.368  Positive charged surface: 396.755  Negative charged surface: 269.613  Volume: 416.875
  Hydrophobic surface: 574.376  Hydrophilic surface: 91.992
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.