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NCID-ZINC05763074

 MMsINC code: MMs02496419
Type: Neutral
Formula: C26H36N4O4
SMILES:   O=C1c2c(C(=O)c3c1cccc3)c(NCC(O)CNCCC)ccc2NCC(O)CNCCC
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/t17-,18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.598 g/mol  logS: -3.66468  SlogP: 2.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123305  Sterimol/B1: 2.14101  Sterimol/B2: 2.42045  Sterimol/B3: 3.58214
  Sterimol/B4: 12.9149  Sterimol/L: 25.5902 
 
 Surface and Volume Properties
  Accessible surface: 847.388  Positive charged surface: 613.267  Negative charged surface: 234.121  Volume: 468.625
  Hydrophobic surface: 628.032  Hydrophilic surface: 219.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02496420
NCID-ZINC05763074