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CHEMDIV-ZINC06749707

 MMsINC code: MMs01012428
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1N(N=C(n2c1cc1cc(ccc12)C)C)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C22H28N4O2/c1-13-8-9-19-17(10-13)11-20-22(28)25(24-16(4)26(19)20)12-21(27)23-18-7-5-6-14(2)15(18)3/h8-11,14-15,18H,5-7,12H2,1-4H3,(H,23,27)/t14-,15+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -5.34667  SlogP: 3.52792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531195  Sterimol/B1: 2.57415  Sterimol/B2: 3.34016  Sterimol/B3: 5.58093
  Sterimol/B4: 6.08604  Sterimol/L: 20.3152 
 
 Surface and Volume Properties
  Accessible surface: 673.767  Positive charged surface: 434.067  Negative charged surface: 233.709  Volume: 380.125
  Hydrophobic surface: 538.525  Hydrophilic surface: 135.242
 
 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.