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COMGENEX-ZINC06764739

 MMsINC code: MMs01200183
Type: Neutral
Formula: C18H32N2O3
SMILES:   O1CC(N(C(=O)CCC)C12CCC(CC2)C)C(=O)NC(CC)C
InChI:   InChI=1/C18H32N2O3/c1-5-7-16(21)20-15(17(22)19-14(4)6-2)12-23-18(20)10-8-13(3)9-11-18/h13-15H,5-12H2,1-4H3,(H,19,22)/t13-,14-,15+,18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.465 g/mol  logS: -3.74403  SlogP: 2.835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11606  Sterimol/B1: 2.52136  Sterimol/B2: 3.58047  Sterimol/B3: 4.15578
  Sterimol/B4: 8.89606  Sterimol/L: 14.3689 
 
 Surface and Volume Properties
  Accessible surface: 556.843  Positive charged surface: 421.776  Negative charged surface: 135.067  Volume: 336.25
  Hydrophobic surface: 447.74  Hydrophilic surface: 109.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.