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ASINEX-ZINC04950601

 MMsINC code: MMs00411101
Type: Tautomer
Formula: C17H22N2O3
SMILES:   O=C1/C(=C(\O)/C)/C(N(CCN(C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C17H22N2O3/c1-11-5-7-13(8-6-11)15-14(12(2)20)16(21)17(22)19(15)10-9-18(3)4/h5-8,15,20H,9-10H2,1-4H3/b14-12+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.374 g/mol  logS: -2.47387  SlogP: 1.93652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126679  Sterimol/B1: 2.05456  Sterimol/B2: 2.94425  Sterimol/B3: 4.30684
  Sterimol/B4: 9.85667  Sterimol/L: 13.7411 
 
 Surface and Volume Properties
  Accessible surface: 539.218  Positive charged surface: 380.327  Negative charged surface: 158.892  Volume: 301.125
  Hydrophobic surface: 428.832  Hydrophilic surface: 110.386
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs00411098
ASINEX-ZINC04950601