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NANOSIN-ZINC04738398

 MMsINC code: MMs02210642
Type: Neutral
Formula: C24H31NO2
SMILES:   OC12CC3(CC(C1)CC(C3)C2)c1ccc(NC=2CC(CC(=O)C=2)(C)C)cc1
InChI:   InChI=1/C24H31NO2/c1-22(2)13-20(8-21(26)14-22)25-19-5-3-18(4-6-19)23-9-16-7-17(10-23)12-24(27,11-16)15-23/h3-6,8,16-17,25,27H,7,9-15H2,1-2H3/t16-,17+,23+,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.517 g/mol  logS: -5.56071  SlogP: 4.9542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07892  Sterimol/B1: 2.95941  Sterimol/B2: 4.47336  Sterimol/B3: 4.92331
  Sterimol/B4: 5.56534  Sterimol/L: 16.7762 
 
 Surface and Volume Properties
  Accessible surface: 617.405  Positive charged surface: 429.919  Negative charged surface: 187.486  Volume: 368.75
  Hydrophobic surface: 476.005  Hydrophilic surface: 141.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.