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IBS-ZINC06755188

 MMsINC code: MMs01967699
Type: Neutral
Formula: C23H25N3O3
SMILES:   O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1CCCO)CCC
InChI:   InChI=1/C23H25N3O3/c1-2-12-25-20-11-6-4-8-16(20)18(23(25)29)15-21-24-19-10-5-3-9-17(19)22(28)26(21)13-7-14-27/h3-6,8-11,18,27H,2,7,12-15H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -4.44446  SlogP: 3.4853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184678  Sterimol/B1: 2.75127  Sterimol/B2: 4.10209  Sterimol/B3: 6.60001
  Sterimol/B4: 9.22914  Sterimol/L: 14.399 
 
 Surface and Volume Properties
  Accessible surface: 664.21  Positive charged surface: 440.451  Negative charged surface: 223.759  Volume: 384.125
  Hydrophobic surface: 535.196  Hydrophilic surface: 129.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.