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ASINEX-ZINC04436470

 MMsINC code: MMs00336027
Type: Neutral
Formula: C19H25N3O3
SMILES:   O=C1NC(C(C(OC)=O)=C(N1)CN1CCCC1)c1ccc(cc1C)C
InChI:   InChI=1/C19H25N3O3/c1-12-6-7-14(13(2)10-12)17-16(18(23)25-3)15(20-19(24)21-17)11-22-8-4-5-9-22/h6-7,10,17H,4-5,8-9,11H2,1-3H3,(H2,20,21,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.427 g/mol  logS: -3.90831  SlogP: 2.27574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125169  Sterimol/B1: 2.52501  Sterimol/B2: 4.87279  Sterimol/B3: 5.29097
  Sterimol/B4: 6.30133  Sterimol/L: 16.2503 
 
 Surface and Volume Properties
  Accessible surface: 589.318  Positive charged surface: 420.527  Negative charged surface: 168.79  Volume: 337
  Hydrophobic surface: 478.653  Hydrophilic surface: 110.665
 
 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


MMs00336028
ASINEX-ZINC04436470