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IBS-ZINC06665384

 MMsINC code: MMs01964359
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(CCN1CCCCC1)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C24H29N3O3/c1-17-23(18-6-8-19(29-2)9-7-18)24(26-25-17)21-11-10-20(16-22(21)28)30-15-14-27-12-4-3-5-13-27/h6-11,16,28H,3-5,12-15H2,1-2H3,(H,25,26)

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Potential Energy
Epot(MMFF94)=110.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -5.34672  SlogP: 4.63102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804303  Sterimol/B1: 3.65758  Sterimol/B2: 4.35362  Sterimol/B3: 4.58772
  Sterimol/B4: 8.17205  Sterimol/L: 18.3415 
 
 Surface and Volume Properties
  Accessible surface: 717.927  Positive charged surface: 543.814  Negative charged surface: 174.113  Volume: 407.5
  Hydrophobic surface: 599.359  Hydrophilic surface: 118.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01964360
IBS-ZINC06665384