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PUBCHEM-ZINC02227220

 MMsINC code: MMs02884343
Type: Ionized
Formula: C24H26N5O2+
SMILES:   O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)c1ncnc2c1n(c1c2cc(cc1)C)C
InChI:   InChI=1/C24H25N5O2/c1-16-3-5-19-18(11-16)22-23(27(19)2)24(26-14-25-22)29-9-7-28(8-10-29)13-17-4-6-20-21(12-17)31-15-30-20/h3-6,11-12,14H,7-10,13,15H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.7583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.505 g/mol  logS: -4.74506  SlogP: 2.68932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371467  Sterimol/B1: 3.76662  Sterimol/B2: 4.02396  Sterimol/B3: 4.29937
  Sterimol/B4: 5.89299  Sterimol/L: 21.6982 
 
 Surface and Volume Properties
  Accessible surface: 686.9  Positive charged surface: 506.163  Negative charged surface: 175.452  Volume: 403.5
  Hydrophobic surface: 543.67  Hydrophilic surface: 143.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02884342
PUBCHEM-ZINC02227220