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ASINEX-ZINC04861800

 MMsINC code: MMs00388462
Type: Neutral
Formula: C25H24N4O
SMILES:   O=C(Nc1ccccc1-c1ccccc1)N1CC(CCC1)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H24N4O/c30-25(28-21-13-5-4-12-20(21)18-9-2-1-3-10-18)29-16-8-11-19(17-29)24-26-22-14-6-7-15-23(22)27-24/h1-7,9-10,12-15,19H,8,11,16-17H2,(H,26,27)(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -6.25641  SlogP: 5.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0500877  Sterimol/B1: 2.52681  Sterimol/B2: 3.58085  Sterimol/B3: 4.22278
  Sterimol/B4: 9.30028  Sterimol/L: 19.231 
 
 Surface and Volume Properties
  Accessible surface: 679.856  Positive charged surface: 415.167  Negative charged surface: 260.636  Volume: 391.875
  Hydrophobic surface: 615.277  Hydrophilic surface: 64.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.