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CHEMDIV-ZINC06750281

 MMsINC code: MMs01013062
Type: Neutral
Formula: C23H27N3O3
SMILES:   O1c2cccnc2N(CC(=O)NC2CCCC(C)C2C)C(=O)C1c1ccccc1
InChI:   InChI=1/C23H27N3O3/c1-15-8-6-11-18(16(15)2)25-20(27)14-26-22-19(12-7-13-24-22)29-21(23(26)28)17-9-4-3-5-10-17/h3-5,7,9-10,12-13,15-16,18,21H,6,8,11,14H2,1-2H3,(H,25,27)/t15-,16+,18+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.487 g/mol  logS: -4.86192  SlogP: 3.5847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161805  Sterimol/B1: 4.22069  Sterimol/B2: 4.85408  Sterimol/B3: 5.34468
  Sterimol/B4: 6.50839  Sterimol/L: 15.9049 
 
 Surface and Volume Properties
  Accessible surface: 652.673  Positive charged surface: 450.132  Negative charged surface: 202.541  Volume: 383.875
  Hydrophobic surface: 537.764  Hydrophilic surface: 114.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.