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CHEMDIV-ZINC01407288

 MMsINC code: MMs00865551
Type: Neutral
Formula: C24H25N3O2
SMILES:   O(C)c1ccc(cc1)CCNc1nc2CC(CC(=O)c2cn1)c1ccc(cc1)C
InChI:   InChI=1/C24H25N3O2/c1-16-3-7-18(8-4-16)19-13-22-21(23(28)14-19)15-26-24(27-22)25-12-11-17-5-9-20(29-2)10-6-17/h3-10,15,19H,11-14H2,1-2H3,(H,25,26,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.483 g/mol  logS: -5.26716  SlogP: 4.36086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323671  Sterimol/B1: 2.40774  Sterimol/B2: 3.31476  Sterimol/B3: 4.43763
  Sterimol/B4: 6.87213  Sterimol/L: 24.0401 
 
 Surface and Volume Properties
  Accessible surface: 706.016  Positive charged surface: 484.851  Negative charged surface: 221.164  Volume: 388.875
  Hydrophobic surface: 603.981  Hydrophilic surface: 102.035
 
 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: no related molecules available.