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CHEMDIV-ZINC04970984

 MMsINC code: MMs00976042
Type: Neutral
Formula: C23H23N3O2
SMILES:   O1CC(N=C1c1n(ccc1)CC(=O)NCCc1ccccc1)c1ccccc1
InChI:   InChI=1/C23H23N3O2/c27-22(24-14-13-18-8-3-1-4-9-18)16-26-15-7-12-21(26)23-25-20(17-28-23)19-10-5-2-6-11-19/h1-12,15,20H,13-14,16-17H2,(H,24,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.456 g/mol  logS: -4.27021  SlogP: 3.72697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437863  Sterimol/B1: 2.51187  Sterimol/B2: 3.45062  Sterimol/B3: 4.28548
  Sterimol/B4: 8.93136  Sterimol/L: 19.7651 
 
 Surface and Volume Properties
  Accessible surface: 693.936  Positive charged surface: 426.565  Negative charged surface: 267.371  Volume: 375.5
  Hydrophobic surface: 620.477  Hydrophilic surface: 73.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.