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CHEMDIV-ZINC06914788

 MMsINC code: MMs01060615
Type: Neutral
Formula: C24H29N3O3
SMILES:   O(CC)c1ccc(cc1)CNC(=O)CCC(=O)N1CC2N(CCC2)c2c1cccc2
InChI:   InChI=1/C24H29N3O3/c1-2-30-20-11-9-18(10-12-20)16-25-23(28)13-14-24(29)27-17-19-6-5-15-26(19)21-7-3-4-8-22(21)27/h3-4,7-12,19H,2,5-6,13-17H2,1H3,(H,25,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.514 g/mol  logS: -4.19151  SlogP: 3.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260717  Sterimol/B1: 2.60012  Sterimol/B2: 4.84211  Sterimol/B3: 4.99429
  Sterimol/B4: 5.89953  Sterimol/L: 22.6255 
 
 Surface and Volume Properties
  Accessible surface: 736.922  Positive charged surface: 518.881  Negative charged surface: 218.041  Volume: 406.75
  Hydrophobic surface: 623.625  Hydrophilic surface: 113.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.