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ASINEX-ZINC01379570

 MMsINC code: MMs00252157
Type: Neutral
Formula: C18H21N3O3
SMILES:   o1cccc1CNC(=O)C1N(CCC1)C(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C18H21N3O3/c1-13-6-8-14(9-7-13)20-18(23)21-10-2-5-16(21)17(22)19-12-15-4-3-11-24-15/h3-4,6-9,11,16H,2,5,10,12H2,1H3,(H,19,22)(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.8372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -4.04054  SlogP: 3.16712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483904  Sterimol/B1: 2.89244  Sterimol/B2: 3.14806  Sterimol/B3: 3.46387
  Sterimol/B4: 8.86411  Sterimol/L: 18.3584 
 
 Surface and Volume Properties
  Accessible surface: 622.659  Positive charged surface: 383.733  Negative charged surface: 238.927  Volume: 319.375
  Hydrophobic surface: 541.393  Hydrophilic surface: 81.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.