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VITASM-ZINC04739553

 MMsINC code: MMs03963038
Type: Neutral
Formula: C25H27N3O3
SMILES:   O1CCCC1CNC(=O)CN1C(c2c(cccc2)C1=O)c1c2c(n(C)c1C)cccc2
InChI:   InChI=1/C25H27N3O3/c1-16-23(20-11-5-6-12-21(20)27(16)2)24-18-9-3-4-10-19(18)25(30)28(24)15-22(29)26-14-17-8-7-13-31-17/h3-6,9-12,17,24H,7-8,13-15H2,1-2H3,(H,26,29)/t17-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.68021  SlogP: 3.78182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162072  Sterimol/B1: 2.12851  Sterimol/B2: 4.66415  Sterimol/B3: 7.92266
  Sterimol/B4: 8.27227  Sterimol/L: 16.6055 
 
 Surface and Volume Properties
  Accessible surface: 706.207  Positive charged surface: 471.71  Negative charged surface: 233.034  Volume: 411.5
  Hydrophobic surface: 620.191  Hydrophilic surface: 86.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.