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CHEMDIV-ZINC04911080

 MMsINC code: MMs00964640
Type: Neutral
Formula: C24H30N4O
SMILES:   O=C(NCCN(CC)CC)c1cc(nc2c1cccc2)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H30N4O/c1-5-28(6-2)14-13-25-24(29)20-16-23(27-22-10-8-7-9-19(20)22)26-21-12-11-17(3)15-18(21)4/h7-12,15-16H,5-6,13-14H2,1-4H3,(H,25,29)(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.531 g/mol  logS: -5.23783  SlogP: 4.66684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333391  Sterimol/B1: 2.24541  Sterimol/B2: 3.07424  Sterimol/B3: 5.4757
  Sterimol/B4: 9.96722  Sterimol/L: 20.1348 
 
 Surface and Volume Properties
  Accessible surface: 729.454  Positive charged surface: 483.876  Negative charged surface: 239.893  Volume: 407
  Hydrophobic surface: 621.836  Hydrophilic surface: 107.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00964641
CHEMDIV-ZINC04911080