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IBS-ZINC02392350

 MMsINC code: MMs01849246
Type: Ionized
Formula: C25H31N6O3+
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)CN1CC[NH+](CC1)C
CO)C
InChI:   InChI=1/C25H30N6O3/c1-27-23-22(24(33)28(2)25(27)34)31(16-19-8-5-7-18-6-3-4-9-20(18)19)21(26-23)17-30-12-10-29(11-13-30)14-15-32/h3-9,32H,10-17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.562 g/mol  logS: -3.85718  SlogP: 0.952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107886  Sterimol/B1: 2.37218  Sterimol/B2: 2.55022  Sterimol/B3: 6.18204
  Sterimol/B4: 11.3267  Sterimol/L: 16.7418 
 
 Surface and Volume Properties
  Accessible surface: 736.619  Positive charged surface: 564.865  Negative charged surface: 164.472  Volume: 450.75
  Hydrophobic surface: 581.439  Hydrophilic surface: 155.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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:


MMs01849245
IBS-ZINC02392350