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ENAMINE-ZINC06579112

 MMsINC code: MMs01676354
Type: Neutral
Formula: C24H30N4O2
SMILES:   O=C(NC(C(C)C)C(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2)Cc1ccccc1
InChI:   InChI=1/C24H30N4O2/c1-15(2)21(23-25-18-12-8-9-13-19(18)26-23)28-24(30)22(16(3)4)27-20(29)14-17-10-6-5-7-11-17/h5-13,15-16,21-22H,14H2,1-4H3,(H,25,26)(H,27,29)(H,28,30)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.8483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -5.24597  SlogP: 3.85517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0870023  Sterimol/B1: 2.50782  Sterimol/B2: 2.70014  Sterimol/B3: 5.76471
  Sterimol/B4: 8.65227  Sterimol/L: 19.3909 
 
 Surface and Volume Properties
  Accessible surface: 718.645  Positive charged surface: 450.546  Negative charged surface: 268.098  Volume: 410.875
  Hydrophobic surface: 565.589  Hydrophilic surface: 153.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.