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CHEMBRIDGE-ZINC00539422

 MMsINC code: MMs00631604
Type: Neutral
Formula: C21H24N4
SMILES:   n1c(NC(C)c2ccccc2)c2c(nc1N1CCCCC1)cccc2
InChI:   InChI=1/C21H24N4/c1-16(17-10-4-2-5-11-17)22-20-18-12-6-7-13-19(18)23-21(24-20)25-14-8-3-9-15-25/h2,4-7,10-13,16H,3,8-9,14-15H2,1H3,(H,22,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.451 g/mol  logS: -5.62055  SlogP: 4.8887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680613  Sterimol/B1: 2.00486  Sterimol/B2: 3.95856  Sterimol/B3: 5.23198
  Sterimol/B4: 8.54398  Sterimol/L: 16.186 
 
 Surface and Volume Properties
  Accessible surface: 615.848  Positive charged surface: 407.128  Negative charged surface: 203.636  Volume: 344.25
  Hydrophobic surface: 555.356  Hydrophilic surface: 60.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.