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CHEMDIV-ZINC06806722

 MMsINC code: MMs01034173
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3569 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: 0.0877261  Sterimol/B1: 2.01107  Sterimol/B2: 2.8268  Sterimol/B3: 5.12059
  Sterimol/B4: 8.63868  Sterimol/L: 17.4481 
 
 Surface and Volume Properties
  Accessible surface: 659.359  Positive charged surface: 434.246  Negative charged surface: 225.113  Volume: 389
  Hydrophobic surface: 536.074  Hydrophilic surface: 123.285
 
 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.