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NANOSIN-ZINC03897114

 MMsINC code: MMs02203299
Type: Neutral
Formula: C23H27NO
SMILES:   Oc1ccc2c(cccc2)c1\C=N/CC12CC3CC(C1)CCC(C2)C3
InChI:   InChI=1/C23H27NO/c25-22-8-7-19-3-1-2-4-20(19)21(22)14-24-15-23-11-16-5-6-17(12-23)10-18(9-16)13-23/h1-4,7-8,14,16-18,25H,5-6,9-13,15H2/b24-14-/t16-,17+,18-,23-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.475 g/mol  logS: -7.23463  SlogP: 5.5708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17295  Sterimol/B1: 2.58719  Sterimol/B2: 3.82173  Sterimol/B3: 4.67315
  Sterimol/B4: 7.4476  Sterimol/L: 13.7337 
 
 Surface and Volume Properties
  Accessible surface: 552.107  Positive charged surface: 396.372  Negative charged surface: 149.807  Volume: 338.75
  Hydrophobic surface: 495.206  Hydrophilic surface: 56.901
 
 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.