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NIH-ZINC06530532

 MMsINC code: MMs02539090
Type: Ionized
Formula: C26H30FN4O3+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)c2cc(OC)c(OC)cc2)c2cccnc2)cc1
InChI:   InChI=1/C26H29FN4O3/c1-33-24-10-5-19(16-25(24)34-2)26(32)29-18-23(20-4-3-11-28-17-20)31-14-12-30(13-15-31)22-8-6-21(27)7-9-22/h3-11,16-17,23H,12-15,18H2,1-2H3,(H,29,32)/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.549 g/mol  logS: -4.1806  SlogP: 2.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750201  Sterimol/B1: 2.72745  Sterimol/B2: 4.8003  Sterimol/B3: 6.92173
  Sterimol/B4: 7.07893  Sterimol/L: 18.8536 
 
 Surface and Volume Properties
  Accessible surface: 759.627  Positive charged surface: 566.43  Negative charged surface: 193.197  Volume: 454.75
  Hydrophobic surface: 691.722  Hydrophilic surface: 67.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02539089
NIH-ZINC06530532