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IBS-ZINC02295211

 MMsINC code: MMs01826110
Type: Ionized
Formula: C25H28FN4O3+
SMILES:   Fc1cc2c3c([nH]c2cc1)CCN(C3)C(=O)CN1CC[NH+](CC1)Cc1cc2OCOc2cc
1
InChI:   InChI=1/C25H27FN4O3/c26-18-2-3-21-19(12-18)20-14-30(6-5-22(20)27-21)25(31)15-29-9-7-28(8-10-29)13-17-1-4-23-24(11-17)33-16-32-23/h1-4,11-12,27H,5-10,13-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.522 g/mol  logS: -3.98992  SlogP: 1.85387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0617808  Sterimol/B1: 3.11851  Sterimol/B2: 5.04767  Sterimol/B3: 5.12052
  Sterimol/B4: 6.59141  Sterimol/L: 20.5573 
 
 Surface and Volume Properties
  Accessible surface: 738.87  Positive charged surface: 524.735  Negative charged surface: 208.442  Volume: 426.75
  Hydrophobic surface: 602.987  Hydrophilic surface: 135.883
 
 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: 0
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Parent related molecule:


MMs01826109
IBS-ZINC02295211