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COMGENEX-ZINC04924214

 MMsINC code: MMs01169554
Type: Tautomer
Formula: C14H26N2O3
SMILES:   O(C(=O)C1CCCN(C1)C(=O)C(N)C(CC)C)CC
InChI:   InChI=1/C14H26N2O3/c1-4-10(3)12(15)13(17)16-8-6-7-11(9-16)14(18)19-5-2/h10-12H,4-9,15H2,1-3H3/t10-,11+,12+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.373 g/mol  logS: -1.63869  SlogP: 1.1615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105739  Sterimol/B1: 2.17462  Sterimol/B2: 3.30571  Sterimol/B3: 4.6562
  Sterimol/B4: 6.3987  Sterimol/L: 16.2521 
 
 Surface and Volume Properties
  Accessible surface: 526.61  Positive charged surface: 397.193  Negative charged surface: 129.417  Volume: 281.5
  Hydrophobic surface: 363.445  Hydrophilic surface: 163.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01169553
COMGENEX-ZINC04924214