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ASINEX-ZINC05003756

 MMsINC code: MMs00433256
Type: Neutral
Formula: C25H24N4O2
SMILES:   O=C(Nc1c2c(ccc1)cccc2)NC(CNC(=O)Nc1c2c(ccc1)cccc2)C
InChI:   InChI=1/C25H24N4O2/c1-17(27-25(31)29-23-15-7-11-19-9-3-5-13-21(19)23)16-26-24(30)28-22-14-6-10-18-8-2-4-12-20(18)22/h2-15,17H,16H2,1H3,(H2,26,28,30)(H2,27,29,31)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.493 g/mol  logS: -7.34881  SlogP: 5.3247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876012  Sterimol/B1: 2.14058  Sterimol/B2: 3.64735  Sterimol/B3: 6.2539
  Sterimol/B4: 9.52449  Sterimol/L: 19.6067 
 
 Surface and Volume Properties
  Accessible surface: 718.896  Positive charged surface: 416.241  Negative charged surface: 281.769  Volume: 401.25
  Hydrophobic surface: 604.096  Hydrophilic surface: 114.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.