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ENAMINE-ZINC06375042

 MMsINC code: MMs01662464
Type: Neutral
Formula: C24H34N4O3
SMILES:   O=C1N(CC(=O)N(CCC(C)C)CCC(C)C)C(=O)NC1Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C24H34N4O3/c1-16(2)9-11-27(12-10-17(3)4)22(29)15-28-23(30)21(26-24(28)31)13-18-14-25-20-8-6-5-7-19(18)20/h5-8,14,16-17,21,25H,9-13,15H2,1-4H3,(H,26,31)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.561 g/mol  logS: -5.33918  SlogP: 3.55157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974509  Sterimol/B1: 3.87735  Sterimol/B2: 4.0375  Sterimol/B3: 5.63256
  Sterimol/B4: 9.57206  Sterimol/L: 18.0169 
 
 Surface and Volume Properties
  Accessible surface: 753.101  Positive charged surface: 492.543  Negative charged surface: 256.841  Volume: 434.75
  Hydrophobic surface: 515.77  Hydrophilic surface: 237.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.