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IBS-ZINC04995109

 MMsINC code: MMs01911068
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCC[NH+](CC)CC)C(=O)C/1=O)c1ccn
cc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)14-7-15-27-21(17-10-12-25-13-11-17)20(23(29)24(27)30)22(28)18-8-6-9-19(16-18)31-3/h6,8-13,16,21,28H,4-5,7,14-15H2,1-3H3/p+1/b22-20-/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.38453  SlogP: 1.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142226  Sterimol/B1: 4.70807  Sterimol/B2: 5.40761  Sterimol/B3: 5.86826
  Sterimol/B4: 7.2406  Sterimol/L: 16.8982 
 
 Surface and Volume Properties
  Accessible surface: 723.203  Positive charged surface: 528.236  Negative charged surface: 194.967  Volume: 428
  Hydrophobic surface: 521.449  Hydrophilic surface: 201.754
 
 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:


MMs01911062
IBS-ZINC04995109