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CHEMDIV-ZINC06795448

 MMsINC code: MMs01025097
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N=C2N(N(c3c2cccc3)C(CC)C(=O)Nc2cc(ccc2)CC)C(=C1)C
InChI:   InChI=1/C23H24N4O2/c1-4-16-9-8-10-17(14-16)24-23(29)19(5-2)27-20-12-7-6-11-18(20)22-25-21(28)13-15(3)26(22)27/h6-14,19H,4-5H2,1-3H3,(H,24,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -6.10045  SlogP: 3.89387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164707  Sterimol/B1: 5.14978  Sterimol/B2: 5.286  Sterimol/B3: 5.37911
  Sterimol/B4: 6.55762  Sterimol/L: 17.2823 
 
 Surface and Volume Properties
  Accessible surface: 656.558  Positive charged surface: 375.242  Negative charged surface: 281.316  Volume: 379.125
  Hydrophobic surface: 512.623  Hydrophilic surface: 143.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.