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CHEMDIV-ZINC06806725

 MMsINC code: MMs01034176
Type: Neutral
Formula: C23H32N2O2
SMILES:   OC(=O)c1c(CNC2CCCCC2C)c(n(Cc2cc(ccc2)C)c1C)C
InChI:   InChI=1/C23H32N2O2/c1-15-8-7-10-19(12-15)14-25-17(3)20(22(18(25)4)23(26)27)13-24-21-11-6-5-9-16(21)2/h7-8,10,12,16,21,24H,5-6,9,11,13-14H2,1-4H3,(H,26,27)/t16-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.521 g/mol  logS: -3.97352  SlogP: 5.36096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785464  Sterimol/B1: 2.01538  Sterimol/B2: 3.49917  Sterimol/B3: 4.53966
  Sterimol/B4: 9.11902  Sterimol/L: 17.1362 
 
 Surface and Volume Properties
  Accessible surface: 657.283  Positive charged surface: 430.002  Negative charged surface: 227.281  Volume: 390
  Hydrophobic surface: 531.521  Hydrophilic surface: 125.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.