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IBS-ZINC02157765

 MMsINC code: MMs01797121
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C1=O)C1CCCCC1)C
InChI:   InChI=1/C22H27N3O3/c1-22-20-16(17-12-15(28-2)8-9-18(17)23-20)10-11-25(22)19(26)13-24(21(22)27)14-6-4-3-5-7-14/h8-9,12,14,23H,3-7,10-11,13H2,1-2H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.11586  SlogP: 3.26277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093074  Sterimol/B1: 2.26826  Sterimol/B2: 3.4275  Sterimol/B3: 5.79049
  Sterimol/B4: 6.67771  Sterimol/L: 18.0223 
 
 Surface and Volume Properties
  Accessible surface: 617.805  Positive charged surface: 445.581  Negative charged surface: 166.547  Volume: 366.75
  Hydrophobic surface: 524.898  Hydrophilic surface: 92.907
 
 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.