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IBS-ZINC05343159

 MMsINC code: MMs01940491
Type: Tautomer
Formula: C25H29N3O3
SMILES:   O1CCN(CC1)CCCN\C=C/1\c2c(cccc2)C(=O)N(c2ccccc2CC)C\1=O
InChI:   InChI=1/C25H29N3O3/c1-2-19-8-3-6-11-23(19)28-24(29)21-10-5-4-9-20(21)22(25(28)30)18-26-12-7-13-27-14-16-31-17-15-27/h3-6,8-11,18,26H,2,7,12-17H2,1H3/b22-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.525 g/mol  logS: -4.87452  SlogP: 3.08877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757693  Sterimol/B1: 2.37659  Sterimol/B2: 4.7071  Sterimol/B3: 6.05459
  Sterimol/B4: 6.56392  Sterimol/L: 20.5936 
 
 Surface and Volume Properties
  Accessible surface: 717.557  Positive charged surface: 494.787  Negative charged surface: 222.77  Volume: 414.625
  Hydrophobic surface: 629.685  Hydrophilic surface: 87.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs01940490
IBS-ZINC05343159