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ASINEX-ZINC04450212

 MMsINC code: MMs00336320
Type: Neutral
Formula: C17H18N2O2
SMILES:   O1C2C(CC1)C(Nc1c2cc(OC)cc1)c1ccncc1
InChI:   InChI=1/C17H18N2O2/c1-20-12-2-3-15-14(10-12)17-13(6-9-21-17)16(19-15)11-4-7-18-8-5-11/h2-5,7-8,10,13,16-17,19H,6,9H2,1H3/t13-,16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -2.43346  SlogP: 3.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623711  Sterimol/B1: 3.20604  Sterimol/B2: 3.37757  Sterimol/B3: 4.00987
  Sterimol/B4: 6.09107  Sterimol/L: 15.8681 
 
 Surface and Volume Properties
  Accessible surface: 507.086  Positive charged surface: 393.262  Negative charged surface: 113.824  Volume: 274.375
  Hydrophobic surface: 455.739  Hydrophilic surface: 51.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.