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IBS-ZINC06665061

 MMsINC code: MMs01964101
Type: Neutral
Formula: C25H31N3O3
SMILES:   O(CCN1CCC(CC1)C)c1cc(O)c(cc1)-c1n[nH]c(C)c1-c1ccc(OC)cc1
InChI:   InChI=1/C25H31N3O3/c1-17-10-12-28(13-11-17)14-15-31-21-8-9-22(23(29)16-21)25-24(18(2)26-27-25)19-4-6-20(30-3)7-5-19/h4-9,16-17,29H,10-15H2,1-3H3,(H,26,27)

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Potential Energy
Epot(MMFF94)=114.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.541 g/mol  logS: -5.86194  SlogP: 4.87702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881449  Sterimol/B1: 3.65692  Sterimol/B2: 4.70439  Sterimol/B3: 4.84149
  Sterimol/B4: 7.91248  Sterimol/L: 18.6916 
 
 Surface and Volume Properties
  Accessible surface: 742.778  Positive charged surface: 561.792  Negative charged surface: 180.986  Volume: 423
  Hydrophobic surface: 603.368  Hydrophilic surface: 139.41
 
 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


MMs01964102
IBS-ZINC06665061