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NCID-ZINC05431373

 MMsINC code: MMs02461009
Type: Neutral
Formula: C28H26N4O6
SMILES:   o1cccc1CCNC(=O)C=1C2=Nc3c(OC2=C(C)C(=O)C=1N)c(ccc3C(=O)NCCc1
occc1)C
InChI:   InChI=1/C28H26N4O6/c1-15-7-8-19(27(34)30-11-9-17-5-3-13-36-17)22-25(15)38-26-16(2)24(33)21(29)20(23(26)32-22)28(35)31-12-10-18-6-4-14-37-18/h3-8,13-14H,9-12,29H2,1-2H3,(H,30,34)(H,31,35)

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Potential Energy
Epot(MMFF94)=129.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.538 g/mol  logS: -7.34183  SlogP: 3.04676  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401257  Sterimol/B1: 2.73449  Sterimol/B2: 3.00647  Sterimol/B3: 4.46018
  Sterimol/B4: 11.6272  Sterimol/L: 18.2814 
 
 Surface and Volume Properties
  Accessible surface: 842.159  Positive charged surface: 509.582  Negative charged surface: 332.577  Volume: 471.375
  Hydrophobic surface: 666.738  Hydrophilic surface: 175.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.