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ENAMINE-ZINC03327728

 MMsINC code: MMs01374470
Type: Neutral
Formula: C23H27NO
SMILES:   O=C(NC1CC2CCC1(C)C2(C)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C23H27NO/c1-22(2)19-13-14-23(22,3)20(15-19)24-21(25)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,19-20H,13-15H2,1-3H3,(H,24,25)/t19-,20+,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.475 g/mol  logS: -6.76047  SlogP: 5.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050507  Sterimol/B1: 2.46644  Sterimol/B2: 3.97096  Sterimol/B3: 4.57979
  Sterimol/B4: 5.34838  Sterimol/L: 18.5765 
 
 Surface and Volume Properties
  Accessible surface: 594.135  Positive charged surface: 343.038  Negative charged surface: 240.28  Volume: 351.5
  Hydrophobic surface: 522.548  Hydrophilic surface: 71.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.