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ASINEX-ZINC05018497

 MMsINC code: MMs00437330
Type: Ionized
Formula: C20H28N3O3+
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)C[NH+]1CC(CCC1)C)c1ccccc1C
InChI:   InChI=1/C20H27N3O3/c1-13-7-6-10-23(11-13)12-16-17(19(24)26-3)18(22-20(25)21-16)15-9-5-4-8-14(15)2/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3,(H2,21,22,25)/p+1/t13-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -3.81354  SlogP: 1.18632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133244  Sterimol/B1: 2.27394  Sterimol/B2: 4.05027  Sterimol/B3: 6.27273
  Sterimol/B4: 6.90195  Sterimol/L: 17.0101 
 
 Surface and Volume Properties
  Accessible surface: 619.47  Positive charged surface: 449.214  Negative charged surface: 170.256  Volume: 363.125
  Hydrophobic surface: 480.662  Hydrophilic surface: 138.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00437329
ASINEX-ZINC05018497