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IBS-ZINC02110823

 MMsINC code: MMs01787471
Type: Neutral
Formula: C25H27N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(CCCc2ccccc2)C1=O)C
InChI:   InChI=1/C25H27N3O3/c1-25-23-19(20-15-18(31-2)10-11-21(20)26-23)12-14-28(25)22(29)16-27(24(25)30)13-6-9-17-7-4-3-5-8-17/h3-5,7-8,10-11,15,26H,6,9,12-14,16H2,1-2H3/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.509 g/mol  logS: -4.67586  SlogP: 3.56284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125836  Sterimol/B1: 2.44377  Sterimol/B2: 2.55165  Sterimol/B3: 5.73247
  Sterimol/B4: 9.61281  Sterimol/L: 16.5069 
 
 Surface and Volume Properties
  Accessible surface: 697.51  Positive charged surface: 465.811  Negative charged surface: 226.023  Volume: 407.375
  Hydrophobic surface: 604.18  Hydrophilic surface: 93.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.