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COMGENEX-ZINC04379006

 MMsINC code: MMs01134739
Type: Neutral
Formula: C18H31N3O3
SMILES:   o1cc(cc1)C(=O)N(CCCCCC)CCC(=O)NCCN(C)C
InChI:   InChI=1/C18H31N3O3/c1-4-5-6-7-11-21(18(23)16-9-14-24-15-16)12-8-17(22)19-10-13-20(2)3/h9,14-15H,4-8,10-13H2,1-3H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.464 g/mol  logS: -3.05069  SlogP: 2.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378384  Sterimol/B1: 2.38574  Sterimol/B2: 2.42253  Sterimol/B3: 4.23946
  Sterimol/B4: 9.49038  Sterimol/L: 19.86 
 
 Surface and Volume Properties
  Accessible surface: 675.033  Positive charged surface: 497.483  Negative charged surface: 177.55  Volume: 354.5
  Hydrophobic surface: 561.392  Hydrophilic surface: 113.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01134740
COMGENEX-ZINC04379006