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IBS-ZINC05343722

 MMsINC code: MMs01940771
Type: Neutral
Formula: C23H25N3O2
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C\NCC1N(CCC1)CC)c1ccccc1
InChI:   InChI=1/C23H25N3O2/c1-2-25-14-8-11-18(25)15-24-16-21-19-12-6-7-13-20(19)22(27)26(23(21)28)17-9-4-3-5-10-17/h3-7,9-10,12-13,16,18,24H,2,8,11,14-15H2,1H3/b21-16-/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.58517  SlogP: 3.2884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046803  Sterimol/B1: 2.95294  Sterimol/B2: 4.08384  Sterimol/B3: 6.09606
  Sterimol/B4: 7.81118  Sterimol/L: 15.4666 
 
 Surface and Volume Properties
  Accessible surface: 655.354  Positive charged surface: 420.396  Negative charged surface: 234.958  Volume: 374.625
  Hydrophobic surface: 583.814  Hydrophilic surface: 71.54
 
 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


MMs01940773
IBS-ZINC05343722


MMs01940772
IBS-ZINC05343722


MMs01940774
IBS-ZINC05343722