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NANOSIN-ZINC01882378

 MMsINC code: MMs02199660
Type: Neutral
Formula: C29H35N2O3+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C(=O)C[n+]1ccc(cc1)C(=O)NCc1ccccc1)C(C)(
C)C
InChI:   InChI=1/C29H34N2O3/c1-28(2,3)23-16-22(17-24(26(23)33)29(4,5)6)25(32)19-31-14-12-21(13-15-31)27(34)30-18-20-10-8-7-9-11-20/h7-17H,18-19H2,1-6H3,(H-,30,32,33,34)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.61 g/mol  logS: -7.05995  SlogP: 5.6204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632919  Sterimol/B1: 2.43611  Sterimol/B2: 4.6662  Sterimol/B3: 5.18221
  Sterimol/B4: 9.69602  Sterimol/L: 20.3092 
 
 Surface and Volume Properties
  Accessible surface: 811.799  Positive charged surface: 523.259  Negative charged surface: 288.54  Volume: 472.875
  Hydrophobic surface: 592.576  Hydrophilic surface: 219.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.