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IBS-ZINC02314281

 MMsINC code: MMs01830208
Type: Ionized
Formula: C26H31N4O3+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)CC(=O)N1CCc2[nH]c3c(cc(cc3)C)c
2C1
InChI:   InChI=1/C26H30N4O3/c1-18-2-4-22-20(12-18)21-15-30(7-6-23(21)27-22)26(31)16-29-10-8-28(9-11-29)14-19-3-5-24-25(13-19)33-17-32-24/h2-5,12-13,27H,6-11,14-17H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.559 g/mol  logS: -4.16886  SlogP: 2.02319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461768  Sterimol/B1: 2.21214  Sterimol/B2: 3.74765  Sterimol/B3: 5.35904
  Sterimol/B4: 8.16833  Sterimol/L: 22.9839 
 
 Surface and Volume Properties
  Accessible surface: 759.879  Positive charged surface: 563.347  Negative charged surface: 190.649  Volume: 439.375
  Hydrophobic surface: 623.317  Hydrophilic surface: 136.562
 
 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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Parent related molecule:


MMs01830207
IBS-ZINC02314281