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IBS-ZINC02135593

 MMsINC code: MMs01793838
Type: Neutral
Formula: C24H21N3O4
SMILES:   O1CCCC1CNC(=O)c1nc(c2[nH]c3c(c2c1)cccc3)-c1cc2OCOc2cc1
InChI:   InChI=1/C24H21N3O4/c28-24(25-12-15-4-3-9-29-15)19-11-17-16-5-1-2-6-18(16)26-23(17)22(27-19)14-7-8-20-21(10-14)31-13-30-20/h1-2,5-8,10-11,15,26H,3-4,9,12-13H2,(H,25,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -5.60767  SlogP: 4.0206  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346042  Sterimol/B1: 2.47528  Sterimol/B2: 3.15557  Sterimol/B3: 3.76956
  Sterimol/B4: 12.3114  Sterimol/L: 18.5373 
 
 Surface and Volume Properties
  Accessible surface: 696.227  Positive charged surface: 441.118  Negative charged surface: 239.907  Volume: 382
  Hydrophobic surface: 565.598  Hydrophilic surface: 130.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.