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IFLAB-ZINC04330708

 MMsINC code: MMs02042473
Type: Ionized
Formula: C23H30N5O3+
SMILES:   O=C(N)c1ccc(NC(=O)C(=O)NCC([NH+]2CCCC2)c2ccc(N(C)C)cc2)cc1
InChI:   InChI=1/C23H29N5O3/c1-27(2)19-11-7-16(8-12-19)20(28-13-3-4-14-28)15-25-22(30)23(31)26-18-9-5-17(6-10-18)21(24)29/h5-12,20H,3-4,13-15H2,1-2H3,(H2,24,29)(H,25,30)(H,26,31)/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.525 g/mol  logS: -4.13285  SlogP: 0.4217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757841  Sterimol/B1: 2.53162  Sterimol/B2: 2.54593  Sterimol/B3: 5.26858
  Sterimol/B4: 10.2106  Sterimol/L: 20.143 
 
 Surface and Volume Properties
  Accessible surface: 746.085  Positive charged surface: 554.417  Negative charged surface: 191.668  Volume: 426
  Hydrophobic surface: 537.231  Hydrophilic surface: 208.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs02042472
IFLAB-ZINC04330708