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IBS-ZINC03678481

 MMsINC code: MMs01870840
Type: Ionized
Formula: C21H23N2O4+
SMILES:   O(C)c1ccc(OC)cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O
InChI:   InChI=1/C21H22N2O4/c1-25-12-8-9-18(26-2)15(10-12)20-19-14(11-17(23-20)21(24)27-3)13-6-4-5-7-16(13)22-19/h4-10,17,20,22-23H,11H2,1-3H3/p+1/t17-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.425 g/mol  logS: -4.00451  SlogP: 2.03107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281113  Sterimol/B1: 2.1262  Sterimol/B2: 2.24179  Sterimol/B3: 7.54966
  Sterimol/B4: 10.9886  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 640.942  Positive charged surface: 481.141  Negative charged surface: 154.115  Volume: 357.125
  Hydrophobic surface: 558.765  Hydrophilic surface: 82.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs01870839
IBS-ZINC03678481