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ASINEX-ZINC04740409

MMsINC code: MMs00368742

Type: Ionized
Formula: C14H23N2O2+
SMILES:   O(C)c1ccc(cc1)C(=O)NCC(C[NH+](C)C)C
InChI:   InChI=1/C14H22N2O2/c1-11(10-16(2)3)9-15-14(17)12-5-7-13(18-4)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,15,17)/p+1/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=42.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.35 g/mol  logS: -1.85843  SlogP: 0.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399456  Sterimol/B1: 2.10378  Sterimol/B2: 4.11012  Sterimol/B3: 4.18095
  Sterimol/B4: 4.90759  Sterimol/L: 17.6318 
 
 Surface and Volume Properties
  Accessible surface: 527.865  Positive charged surface: 421.897  Negative charged surface: 105.969  Volume: 271.375
  Hydrophobic surface: 412.533  Hydrophilic surface: 115.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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MMs00368741
ASINEX-ZINC04740409