MMsINC Database Search


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MMsINC code: MMs01290929

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCCOc2ccccc2)c1C

InChI:

InChI=1/C19H18N2O3/c1-14-17(18(21-24-14)15-8-4-2-5-9-15)19(22)20-12-13-23-16-10-6-3-7-11-16/h2-11H,12-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1891 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.73065	SlogP: 3.45882	Reactive groups: 0

Topological Properties
Globularity: 0.0793754	Sterimol/B1: 2.44169	Sterimol/B2: 3.45507	Sterimol/B3: 4.04811
Sterimol/B4: 9.53959	Sterimol/L: 16.6967

Surface and Volume Properties
Accessible surface: 596.658	Positive charged surface: 325.751	Negative charged surface: 270.908	Volume: 314.5
Hydrophobic surface: 530.772	Hydrophilic surface: 65.886

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.