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COMGENEX-ZINC04380399

 MMsINC code: MMs01135375
Type: Neutral
Formula: C20H25N3O2
SMILES:   O=C(NC(C)c1ccccc1)C(NC(=O)Nc1ccccc1)CCC
InChI:   InChI=1/C20H25N3O2/c1-3-10-18(23-20(25)22-17-13-8-5-9-14-17)19(24)21-15(2)16-11-6-4-7-12-16/h4-9,11-15,18H,3,10H2,1-2H3,(H,21,24)(H2,22,23,25)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.439 g/mol  logS: -4.74007  SlogP: 3.9497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940467  Sterimol/B1: 1.969  Sterimol/B2: 4.29193  Sterimol/B3: 4.6007
  Sterimol/B4: 7.79653  Sterimol/L: 18.7558 
 
 Surface and Volume Properties
  Accessible surface: 641.746  Positive charged surface: 400.25  Negative charged surface: 241.496  Volume: 347.125
  Hydrophobic surface: 524.225  Hydrophilic surface: 117.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.