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ASINEX-ZINC05027588

 MMsINC code: MMs00439058
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC)c1ccc(cc1C)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/1=O)c1cccc
c1
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-11-18(15-16(19)2)22(27)20-21(17-9-7-6-8-10-17)26(14-13-25(3)4)24(29)23(20)28/h6-12,15,21,27H,5,13-14H2,1-4H3/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)=85.6843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.27416  SlogP: 2.05542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.157022  Sterimol/B1: 2.42017  Sterimol/B2: 2.63887  Sterimol/B3: 6.5999
  Sterimol/B4: 8.44904  Sterimol/L: 17.6838 
 
 Surface and Volume Properties
  Accessible surface: 686.357  Positive charged surface: 501.429  Negative charged surface: 184.928  Volume: 416.375
  Hydrophobic surface: 496.363  Hydrophilic surface: 189.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00439051
ASINEX-ZINC05027588