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ENAMINE-ZINC06552681

 MMsINC code: MMs01672487
Type: Neutral
Formula: C25H32N4O2
SMILES:   O=C(NCCC(=O)NC(C(C)C)c1[nH]c2c(n1)cccc2)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C25H32N4O2/c1-16(2)22(23-27-19-8-6-7-9-20(19)28-23)29-21(30)14-15-26-24(31)17-10-12-18(13-11-17)25(3,4)5/h6-13,16,22H,14-15H2,1-5H3,(H,26,31)(H,27,28)(H,29,30)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.557 g/mol  logS: -6.35525  SlogP: 4.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386995  Sterimol/B1: 2.20373  Sterimol/B2: 3.90635  Sterimol/B3: 4.7523
  Sterimol/B4: 8.29532  Sterimol/L: 22.2504 
 
 Surface and Volume Properties
  Accessible surface: 769.242  Positive charged surface: 492.886  Negative charged surface: 276.356  Volume: 428.5
  Hydrophobic surface: 569.771  Hydrophilic surface: 199.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.