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CHEMBLOCK-ZINC04786509

 MMsINC code: MMs00580345
Type: Neutral
Formula: C22H23N3O3
SMILES:   O=C1N(c2c(cccc2)C1CC1=Nc2c(cccc2)C(=O)N1CCCO)CC
InChI:   InChI=1/C22H23N3O3/c1-2-24-19-11-6-4-8-15(19)17(22(24)28)14-20-23-18-10-5-3-9-16(18)21(27)25(20)12-7-13-26/h3-6,8-11,17,26H,2,7,12-14H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.444 g/mol  logS: -4.24269  SlogP: 3.0952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144957  Sterimol/B1: 2.05888  Sterimol/B2: 4.01787  Sterimol/B3: 6.2407
  Sterimol/B4: 9.78281  Sterimol/L: 15.1112 
 
 Surface and Volume Properties
  Accessible surface: 630.764  Positive charged surface: 415.047  Negative charged surface: 215.717  Volume: 367.5
  Hydrophobic surface: 502.857  Hydrophilic surface: 127.907
 
 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.