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CHEMDIV-ZINC06911067

 MMsINC code: MMs01059871
Type: Ionized
Formula: C25H32FN4O+
SMILES:   Fc1ccc(N2CC[NH+](CC2)CCCNC(=O)c2cc3c(n(C)c(C)c3C)cc2)cc1
InChI:   InChI=1/C25H31FN4O/c1-18-19(2)28(3)24-10-5-20(17-23(18)24)25(31)27-11-4-12-29-13-15-30(16-14-29)22-8-6-21(26)7-9-22/h5-10,17H,4,11-16H2,1-3H3,(H,27,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.556 g/mol  logS: -4.42962  SlogP: 2.81844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489766  Sterimol/B1: 2.23193  Sterimol/B2: 3.32997  Sterimol/B3: 6.60215
  Sterimol/B4: 6.75666  Sterimol/L: 23.3066 
 
 Surface and Volume Properties
  Accessible surface: 767.397  Positive charged surface: 532.157  Negative charged surface: 228.999  Volume: 434.375
  Hydrophobic surface: 679.288  Hydrophilic surface: 88.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs01059870
CHEMDIV-ZINC06911067