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ENAMINE-ZINC04144685

 MMsINC code: MMs01531752
Type: Neutral
Formula: C19H20N3O3+
SMILES:   O=C1NC(=[NH+]C(c2c1cccc2)c1ccccc1)C(NC(OC)=O)C
InChI:   InChI=1/C19H19N3O3/c1-12(20-19(24)25-2)17-21-16(13-8-4-3-5-9-13)14-10-6-7-11-15(14)18(23)22-17/h3-12,16H,1-2H3,(H,20,24)(H,21,22,23)/p+1/t12-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.9761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.387 g/mol  logS: -4.4556  SlogP: 0.8385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189751  Sterimol/B1: 2.96648  Sterimol/B2: 3.28517  Sterimol/B3: 4.64965
  Sterimol/B4: 9.42615  Sterimol/L: 14.3224 
 
 Surface and Volume Properties
  Accessible surface: 574.513  Positive charged surface: 371.501  Negative charged surface: 203.013  Volume: 326.75
  Hydrophobic surface: 454.51  Hydrophilic surface: 120.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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


MMs01531753
ENAMINE-ZINC04144685