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IBS-ZINC02423209

 MMsINC code: MMs01859176
Type: Ionized
Formula: C24H29N6O4+
SMILES:   O(CC(O)Cn1c2c(nc1N1CC[NH+](CC1)C)N(C)C(=O)NC2=O)c1cc2c(cc1)c
ccc2
InChI:   InChI=1/C24H28N6O4/c1-27-9-11-29(12-10-27)23-25-21-20(22(32)26-24(33)28(21)2)30(23)14-18(31)15-34-19-8-7-16-5-3-4-6-17(16)13-19/h3-8,13,18,31H,9-12,14-15H2,1-2H3,(H,26,32,33)/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.534 g/mol  logS: -4.86587  SlogP: 0.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806378  Sterimol/B1: 3.34719  Sterimol/B2: 5.00939  Sterimol/B3: 5.15588
  Sterimol/B4: 7.06805  Sterimol/L: 20.2641 
 
 Surface and Volume Properties
  Accessible surface: 732.454  Positive charged surface: 522.678  Negative charged surface: 198.126  Volume: 438.875
  Hydrophobic surface: 517.812  Hydrophilic surface: 214.642
 
 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: 0
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Parent related molecule:


MMs01859175
IBS-ZINC02423209