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NCID-ZINC04917807

 MMsINC code: MMs02416081
Type: Neutral
Formula: C36H45N3O3
SMILES:   O(c1ccc(cc1)C(CCC)C)c1nc(Oc2ccc(cc2)C(CCC)C)nc(Oc2ccc(cc2)C(
CCC)C)n1
InChI:   InChI=1/C36H45N3O3/c1-7-10-25(4)28-13-19-31(20-14-28)40-34-37-35(41-32-21-15-29(16-22-32)26(5)11-8-2)39-36(38-34)42-33-23-17-30(18-24-33)27(6)12-9-3/h13-27H,7-12H2,1-6H3/t25-,26-,27+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.774 g/mol  logS: -15.2079  SlogP: 10.9593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050901  Sterimol/B1: 2.94884  Sterimol/B2: 3.16874  Sterimol/B3: 5.27796
  Sterimol/B4: 17.1209  Sterimol/L: 22.7357 
 
 Surface and Volume Properties
  Accessible surface: 1036.18  Positive charged surface: 700.697  Negative charged surface: 335.486  Volume: 595
  Hydrophobic surface: 864.125  Hydrophilic surface: 172.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.