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IBS-ZINC02138680

 MMsINC code: MMs01794403
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1ccccc1C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CN(CCC)C2=O)C
InChI:   InChI=1/C25H27N3O3/c1-4-13-27-15-21(29)28-14-18(16-9-6-8-12-20(16)31-3)22-17-10-5-7-11-19(17)26-23(22)25(28,2)24(27)30/h5-12,18,26H,4,13-15H2,1-3H3/t18-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.81616  SlogP: 3.9295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.278719  Sterimol/B1: 2.55278  Sterimol/B2: 4.98402  Sterimol/B3: 6.99167
  Sterimol/B4: 7.3858  Sterimol/L: 15.269 
 
 Surface and Volume Properties
  Accessible surface: 648.8  Positive charged surface: 433.592  Negative charged surface: 211.49  Volume: 404.25
  Hydrophobic surface: 549.557  Hydrophilic surface: 99.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.