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ACROSORGANICS-ZINC03814434

 MMsINC code: MMs00015136
Type: Neutral
Formula: C28H26N4O3
SMILES:   O1C2n3c4c(c5c(CNC5=O)c5c6c(n(c45)C1(C)C(OC)C(NC)C2)cccc6)c1c
3cccc1
InChI:   InChI=1/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1

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Potential Energy
Epot(MMFF94)=173.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.541 g/mol  logS: -6.53016  SlogP: 5.0274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178004  Sterimol/B1: 2.19441  Sterimol/B2: 4.09605  Sterimol/B3: 7.0086
  Sterimol/B4: 8.15542  Sterimol/L: 15.2089 
 
 Surface and Volume Properties
  Accessible surface: 631.64  Positive charged surface: 428.746  Negative charged surface: 189.414  Volume: 431
  Hydrophobic surface: 523.736  Hydrophilic surface: 107.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00015137
ACROSORGANICS-ZINC03814434