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CHEMBLOCK-ZINC01422122

 MMsINC code: MMs00518968
Type: Ionized
Formula: C20H28N3O3+
SMILES:   O=C1NC(C(C(OCC)=O)=C(N1)C[NH+]1CCCC1)c1cc(ccc1C)C
InChI:   InChI=1/C20H27N3O3/c1-4-26-19(24)17-16(12-23-9-5-6-10-23)21-20(25)22-18(17)15-11-13(2)7-8-14(15)3/h7-8,11,18H,4-6,9-10,12H2,1-3H3,(H2,21,22,25)/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.6908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.462 g/mol  logS: -4.21113  SlogP: 1.24874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21881  Sterimol/B1: 2.55228  Sterimol/B2: 3.74076  Sterimol/B3: 6.07956
  Sterimol/B4: 9.94414  Sterimol/L: 15.5363 
 
 Surface and Volume Properties
  Accessible surface: 619.032  Positive charged surface: 446.818  Negative charged surface: 172.214  Volume: 363.375
  Hydrophobic surface: 469.432  Hydrophilic surface: 149.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00518967
CHEMBLOCK-ZINC01422122