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NCID-ZINC04759118

 MMsINC code: MMs02401179
Type: Neutral
Formula: C26H36N2O4
SMILES:   OC(=O)C(NCCCCCCCCCCNC(C(O)=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C26H36N2O4/c29-25(30)23(21-15-9-7-10-16-21)27-19-13-5-3-1-2-4-6-14-20-28-24(26(31)32)22-17-11-8-12-18-22/h7-12,15-18,23-24,27-28H,1-6,13-14,19-20H2,(H,29,30)(H,31,32)/t23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.584 g/mol  logS: -5.51986  SlogP: 5.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257228  Sterimol/B1: 2.28623  Sterimol/B2: 3.28818  Sterimol/B3: 5.66819
  Sterimol/B4: 5.98125  Sterimol/L: 27.3003 
 
 Surface and Volume Properties
  Accessible surface: 854.133  Positive charged surface: 578.872  Negative charged surface: 275.261  Volume: 459
  Hydrophobic surface: 672.138  Hydrophilic surface: 181.995
 
 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: no related molecules available.