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NANOSIN-ZINC03897334

 MMsINC code: MMs02203332
Type: Neutral
Formula: C24H29NO
SMILES:   Oc1ccc2c(cccc2)c1\C=N\CC12CC3(CC(C1)(CC(C2)C3)C)C
InChI:   InChI=1/C24H29NO/c1-22-9-17-10-23(2,13-22)15-24(11-17,14-22)16-25-12-20-19-6-4-3-5-18(19)7-8-21(20)26/h3-8,12,17,26H,9-11,13-16H2,1-2H3/b25-12+/t17-,22+,23-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.502 g/mol  logS: -7.74985  SlogP: 5.9609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128821  Sterimol/B1: 2.21648  Sterimol/B2: 3.72196  Sterimol/B3: 6.22507
  Sterimol/B4: 7.03174  Sterimol/L: 16.4171 
 
 Surface and Volume Properties
  Accessible surface: 590.274  Positive charged surface: 403.447  Negative charged surface: 176.844  Volume: 361.75
  Hydrophobic surface: 516.291  Hydrophilic surface: 73.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.