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CHEMDIV-ZINC06900648

 MMsINC code: MMs01058878
Type: Neutral
Formula: C21H24N4O
SMILES:   O=C(NC1CCCC(C)C1C)c1ccc(-n2c3ncccc3nc2)cc1
InChI:   InChI=1/C21H24N4O/c1-14-5-3-6-18(15(14)2)24-21(26)16-8-10-17(11-9-16)25-13-23-19-7-4-12-22-20(19)25/h4,7-15,18H,3,5-6H2,1-2H3,(H,24,26)/t14-,15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.45 g/mol  logS: -5.83563  SlogP: 3.975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319546  Sterimol/B1: 2.52293  Sterimol/B2: 2.74256  Sterimol/B3: 3.82498
  Sterimol/B4: 6.60927  Sterimol/L: 18.7932 
 
 Surface and Volume Properties
  Accessible surface: 619.115  Positive charged surface: 415.114  Negative charged surface: 204.001  Volume: 350.875
  Hydrophobic surface: 511.891  Hydrophilic surface: 107.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.