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COMGENEX-ZINC04510684

MMsINC code: MMs01143582

Type: Ionized
Formula: C17H29N2O3+
SMILES:   O(C)c1cc(ccc1OC)CCN(C(=O)C([NH3+])C(CC)C)C
InChI:   InChI=1/C17H28N2O3/c1-6-12(2)16(18)17(20)19(3)10-9-13-7-8-14(21-4)15(11-13)22-5/h7-8,11-12,16H,6,9-10,18H2,1-5H3/p+1/t12-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -2.50019  SlogP: 1.36127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673871  Sterimol/B1: 2.45627  Sterimol/B2: 4.04787  Sterimol/B3: 5.19422
  Sterimol/B4: 5.27888  Sterimol/L: 17.9815 
 
 Surface and Volume Properties
  Accessible surface: 611.978  Positive charged surface: 502.536  Negative charged surface: 109.442  Volume: 330.625
  Hydrophobic surface: 490.904  Hydrophilic surface: 121.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs01143581
COMGENEX-ZINC04510684