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NIH-ZINC02972582

 MMsINC code: MMs02525328
Type: Ionized
Formula: C25H26FN4O3+
SMILES:   Fc1ccc(N2CC[NH+](CC2)C(CNC(=O)c2cc3OCOc3cc2)c2cccnc2)cc1
InChI:   InChI=1/C25H25FN4O3/c26-20-4-6-21(7-5-20)29-10-12-30(13-11-29)22(19-2-1-9-27-15-19)16-28-25(31)18-3-8-23-24(14-18)33-17-32-23/h1-9,14-15,22H,10-13,16-17H2,(H,28,31)/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.506 g/mol  logS: -4.03494  SlogP: 1.9211  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814717  Sterimol/B1: 2.51051  Sterimol/B2: 2.86995  Sterimol/B3: 4.71709
  Sterimol/B4: 11.4978  Sterimol/L: 17.8098 
 
 Surface and Volume Properties
  Accessible surface: 720.849  Positive charged surface: 494.389  Negative charged surface: 226.459  Volume: 421.875
  Hydrophobic surface: 609.808  Hydrophilic surface: 111.041
 
 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:


MMs02525327
NIH-ZINC02972582