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NCID-ZINC01728468

 MMsINC code: MMs02351812
Type: Neutral
Formula: C28H26N4O4
SMILES:   OCC(C(C(=O)N1Cc2c(nc3c(c2)cccc3)C1)CO)C(=O)N1Cc2c(nc3c(c2)cc
cc3)C1
InChI:   InChI=1/C28H26N4O4/c33-15-21(27(35)31-11-19-9-17-5-1-3-7-23(17)29-25(19)13-31)22(16-34)28(36)32-12-20-10-18-6-2-4-8-24(18)30-26(20)14-32/h1-10,21-22,33-34H,11-16H2/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.54 g/mol  logS: -4.0951  SlogP: 3.4502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552868  Sterimol/B1: 2.37798  Sterimol/B2: 3.92475  Sterimol/B3: 4.01304
  Sterimol/B4: 9.16657  Sterimol/L: 21.8806 
 
 Surface and Volume Properties
  Accessible surface: 775.388  Positive charged surface: 503.522  Negative charged surface: 260.485  Volume: 450.875
  Hydrophobic surface: 598.382  Hydrophilic surface: 177.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.