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NCID-ZINC05763074

 MMsINC code: MMs02496420
Type: Ionized
Formula: C26H38N4O4+2
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCC(O)C[NH2+]CCC)ccc2NCC(O)C[NH2+]C
CC
InChI:   InChI=1/C26H36N4O4/c1-3-11-27-13-17(31)15-29-21-9-10-22(30-16-18(32)14-28-12-4-2)24-23(21)25(33)19-7-5-6-8-20(19)26(24)34/h5-10,17-18,27-32H,3-4,11-16H2,1-2H3/p+2/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.614 g/mol  logS: -3.6159  SlogP: -0.0456  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103598  Sterimol/B1: 2.19454  Sterimol/B2: 2.69331  Sterimol/B3: 3.24811
  Sterimol/B4: 11.9549  Sterimol/L: 26.5612 
 
 Surface and Volume Properties
  Accessible surface: 856.012  Positive charged surface: 647.523  Negative charged surface: 208.489  Volume: 479.125
  Hydrophobic surface: 634.642  Hydrophilic surface: 221.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02496419
NCID-ZINC05763074