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CHEMBLOCK-ZINC01441704

 MMsINC code: MMs00526943
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1N(C(=O)CC1N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O2/c1-15-5-4-6-17(13-15)27-21(28)14-20(23(27)29)26-11-9-16(10-12-26)22-24-18-7-2-3-8-19(18)25-22/h2-8,13,16,20H,9-12,14H2,1H3,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -4.77869  SlogP: 3.38282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749982  Sterimol/B1: 2.17332  Sterimol/B2: 3.4002  Sterimol/B3: 4.54289
  Sterimol/B4: 8.42406  Sterimol/L: 18.8299 
 
 Surface and Volume Properties
  Accessible surface: 655.449  Positive charged surface: 405.379  Negative charged surface: 250.07  Volume: 374.875
  Hydrophobic surface: 554.551  Hydrophilic surface: 100.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.