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CHEMDIV-ZINC02944419

 MMsINC code: MMs00896213
Type: Ionized
Formula: C21H27N2O4+
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NC)=CC=3)C([NH2+]C)CCc2cc1OC
InChI:   InChI=1/C21H26N2O4/c1-22-15-8-6-12-10-18(25-3)20(26-4)21(27-5)19(12)13-7-9-16(23-2)17(24)11-14(13)15/h7,9-11,15,22H,6,8H2,1-5H3,(H,23,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.457 g/mol  logS: -3.48709  SlogP: 1.21617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.188691  Sterimol/B1: 2.84853  Sterimol/B2: 3.47563  Sterimol/B3: 5.36306
  Sterimol/B4: 9.33617  Sterimol/L: 16.4078 
 
 Surface and Volume Properties
  Accessible surface: 632.706  Positive charged surface: 539.961  Negative charged surface: 92.7455  Volume: 370.5
  Hydrophobic surface: 514.613  Hydrophilic surface: 118.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00896212
CHEMDIV-ZINC02944419