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NCID-ZINC05463650

 MMsINC code: MMs02464532
Type: Neutral
Formula: C26H32N4O4
SMILES:   O=C1c2c(ccc(NC(=O)CN(CC)CC)c2)C(=O)c2c1ccc(NC(=O)CN(CC)CC)c2
InChI:   InChI=1/C26H32N4O4/c1-5-29(6-2)15-23(31)27-17-9-11-19-21(13-17)25(33)20-12-10-18(14-22(20)26(19)34)28-24(32)16-30(7-3)8-4/h9-14H,5-8,15-16H2,1-4H3,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.566 g/mol  logS: -5.3938  SlogP: 3.0226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320334  Sterimol/B1: 2.56478  Sterimol/B2: 4.81492  Sterimol/B3: 5.96828
  Sterimol/B4: 6.58152  Sterimol/L: 23.4005 
 
 Surface and Volume Properties
  Accessible surface: 804.57  Positive charged surface: 553.719  Negative charged surface: 250.85  Volume: 455.875
  Hydrophobic surface: 571.865  Hydrophilic surface: 232.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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: 1
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Ions/Tautomers related molecules


MMs02464533
NCID-ZINC05463650