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MMsINC code: MMs03885194

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1c(ccc1CNCc1ncccc1)-c1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.786 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.31654	SlogP: 3.9508	Reactive groups: 0

Topological Properties
Globularity: 0.0476573	Sterimol/B1: 3.40645	Sterimol/B2: 3.81084	Sterimol/B3: 4.28262
Sterimol/B4: 6.13725	Sterimol/L: 19.7028

Surface and Volume Properties
Accessible surface: 625.878	Positive charged surface: 420.317	Negative charged surface: 205.56	Volume: 315.375
Hydrophobic surface: 538.084	Hydrophilic surface: 87.794

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

MMs03885195
PUBCHEM-ZINC06871754