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IBS-ZINC04981533

 MMsINC code: MMs01910226
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCC[NH+](CC)CC)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)13-8-14-27-21(18-10-7-12-25-16-18)20(23(29)24(27)30)22(28)17-9-6-11-19(15-17)31-3/h6-7,9-12,15-16,21,29H,4-5,8,13-14H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.38453  SlogP: 2.0788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0856837  Sterimol/B1: 3.42787  Sterimol/B2: 4.57974  Sterimol/B3: 5.07505
  Sterimol/B4: 6.75938  Sterimol/L: 19.0236 
 
 Surface and Volume Properties
  Accessible surface: 718.353  Positive charged surface: 517.921  Negative charged surface: 200.432  Volume: 424.75
  Hydrophobic surface: 529.37  Hydrophilic surface: 188.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01910222
IBS-ZINC04981533