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COMGENEX-ZINC06705752

 MMsINC code: MMs01189251
Type: Neutral
Formula: C25H32N2O2
SMILES:   O(C)c1ccc(cc1)C(CC(=O)NCCCCCC)c1c2c(n(c1)C)cccc2
InChI:   InChI=1/C25H32N2O2/c1-4-5-6-9-16-26-25(28)17-22(19-12-14-20(29-3)15-13-19)23-18-27(2)24-11-8-7-10-21(23)24/h7-8,10-15,18,22H,4-6,9,16-17H2,1-3H3,(H,26,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.6001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.543 g/mol  logS: -5.42579  SlogP: 5.7646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953797  Sterimol/B1: 4.46766  Sterimol/B2: 4.5466  Sterimol/B3: 4.9849
  Sterimol/B4: 8.90431  Sterimol/L: 21.0157 
 
 Surface and Volume Properties
  Accessible surface: 751.749  Positive charged surface: 558.322  Negative charged surface: 190.924  Volume: 416.25
  Hydrophobic surface: 679.863  Hydrophilic surface: 71.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.