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CHEMBRIDGE-ZINC00762977

 MMsINC code: MMs00644412
Type: Neutral
Formula: C25H28N4O
SMILES:   OC(CNC(C)C)Cn1c-2c(CCc3n(ncc-23)-c2ccccc2)c2c1cccc2
InChI:   InChI=1/C25H28N4O/c1-17(2)26-14-19(30)16-28-23-11-7-6-10-20(23)21-12-13-24-22(25(21)28)15-27-29(24)18-8-4-3-5-9-18/h3-11,15,17,19,26,30H,12-14,16H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.526 g/mol  logS: -4.70852  SlogP: 4.21784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0439309  Sterimol/B1: 2.37707  Sterimol/B2: 2.97679  Sterimol/B3: 3.71404
  Sterimol/B4: 11.877  Sterimol/L: 17.8871 
 
 Surface and Volume Properties
  Accessible surface: 688.921  Positive charged surface: 440.034  Negative charged surface: 243.658  Volume: 408.5
  Hydrophobic surface: 586.135  Hydrophilic surface: 102.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00644413
CHEMBRIDGE-ZINC00762977