MMsINC Database Search


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MMsINC code: MMs01854403

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O(c1cncnc1-c1ccc(OC)cc1O)c1ccccc1OCC

InChI:

InChI=1/C19H18N2O4/c1-3-24-16-6-4-5-7-17(16)25-18-11-20-12-21-19(18)14-9-8-13(23-2)10-15(14)22/h4-12,22H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.575 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -4.53165	SlogP: 4.0488	Reactive groups: 0

Topological Properties
Globularity: 0.246012	Sterimol/B1: 2.17663	Sterimol/B2: 2.31385	Sterimol/B3: 7.59677
Sterimol/B4: 8.04775	Sterimol/L: 14.4558

Surface and Volume Properties
Accessible surface: 594.157	Positive charged surface: 415.806	Negative charged surface: 175.076	Volume: 320
Hydrophobic surface: 462.141	Hydrophilic surface: 132.016

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.