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IBS-ZINC02239457

MMsINC code: MMs01812816

Type: Ionized
Formula: C20H25N4O3+
SMILES:   O(C)c1ccccc1C(=O)N1CC[NH+](CC1)CCNC(=O)c1ncccc1
InChI:   InChI=1/C20H24N4O3/c1-27-18-8-3-2-6-16(18)20(26)24-14-12-23(13-15-24)11-10-22-19(25)17-7-4-5-9-21-17/h2-9H,10-15H2,1H3,(H,22,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -2.33299  SlogP: -0.1391  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555442  Sterimol/B1: 1.97671  Sterimol/B2: 3.79156  Sterimol/B3: 4.05227
  Sterimol/B4: 7.75057  Sterimol/L: 20.1555 
 
 Surface and Volume Properties
  Accessible surface: 654.768  Positive charged surface: 484.688  Negative charged surface: 170.08  Volume: 365.625
  Hydrophobic surface: 542.135  Hydrophilic surface: 112.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs01812815
IBS-ZINC02239457