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ASINEX-ZINC01379403

 MMsINC code: MMs00252038
Type: Neutral
Formula: C20H23N3O3
SMILES:   O(C)c1ccccc1NC(=O)C1N(CCC1)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H23N3O3/c1-26-18-12-6-5-10-16(18)22-19(24)17-11-7-13-23(17)20(25)21-14-15-8-3-2-4-9-15/h2-6,8-10,12,17H,7,11,13-14H2,1H3,(H,21,25)(H,22,24)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.422 g/mol  logS: -3.86543  SlogP: 3.2743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963429  Sterimol/B1: 2.37933  Sterimol/B2: 4.27131  Sterimol/B3: 6.43394
  Sterimol/B4: 6.67858  Sterimol/L: 18.3886 
 
 Surface and Volume Properties
  Accessible surface: 649.121  Positive charged surface: 449.422  Negative charged surface: 199.699  Volume: 348.625
  Hydrophobic surface: 585.576  Hydrophilic surface: 63.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.