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NIH-ZINC04326985

 MMsINC code: MMs02534247
Type: Ionized
Formula: C25H35N5O3+2
SMILES:   o1c2c(nc1-c1ccc(NC(=O)C[NH2+]C(CC)C)cc1)cc(NC(=O)C[NH2+]C(CC
)C)cc2
InChI:   InChI=1/C25H33N5O3/c1-5-16(3)26-14-23(31)28-19-9-7-18(8-10-19)25-30-21-13-20(11-12-22(21)33-25)29-24(32)15-27-17(4)6-2/h7-13,16-17,26-27H,5-6,14-15H2,1-4H3,(H,28,31)(H,29,32)/p+2/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.587 g/mol  logS: -6.30221  SlogP: 2.0956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00704508  Sterimol/B1: 2.54651  Sterimol/B2: 2.86724  Sterimol/B3: 4.16248
  Sterimol/B4: 9.88875  Sterimol/L: 26.7479 
 
 Surface and Volume Properties
  Accessible surface: 852.913  Positive charged surface: 590.995  Negative charged surface: 261.918  Volume: 467.375
  Hydrophobic surface: 614.165  Hydrophilic surface: 238.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02534246
NIH-ZINC04326985