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CHEMDIV-ZINC06874810

 MMsINC code: MMs01050500
Type: Neutral
Formula: C24H31N3O4
SMILES:   o1c(ccc1CNC(=O)C(N1Cc2c(cccc2)C1=O)CC(C)C)CN1CCOCC1
InChI:   InChI=1/C24H31N3O4/c1-17(2)13-22(27-15-18-5-3-4-6-21(18)24(27)29)23(28)25-14-19-7-8-20(31-19)16-26-9-11-30-12-10-26/h3-8,17,22H,9-16H2,1-2H3,(H,25,28)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.529 g/mol  logS: -5.11473  SlogP: 3.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664347  Sterimol/B1: 2.28226  Sterimol/B2: 4.42022  Sterimol/B3: 4.8605
  Sterimol/B4: 8.21204  Sterimol/L: 21.6667 
 
 Surface and Volume Properties
  Accessible surface: 759.123  Positive charged surface: 539.549  Negative charged surface: 219.574  Volume: 423
  Hydrophobic surface: 626.683  Hydrophilic surface: 132.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01050501
CHEMDIV-ZINC06874810