MMsINC Database Search


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MMsINC code: MMs02737492

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)-c1nc(OC)nc(c1)-c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O2/c1-13-4-6-14(7-5-13)17-12-18(21-19(20-17)23-3)15-8-10-16(22-2)11-9-15/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8817 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -6.25452	SlogP: 4.13622	Reactive groups: 0

Topological Properties
Globularity: 0.00705208	Sterimol/B1: 2.37746	Sterimol/B2: 2.51212	Sterimol/B3: 2.89116
Sterimol/B4: 9.56138	Sterimol/L: 17.1354

Surface and Volume Properties
Accessible surface: 577.575	Positive charged surface: 371.621	Negative charged surface: 195.333	Volume: 307.25
Hydrophobic surface: 517.603	Hydrophilic surface: 59.972

Pharmacophoric Properties
Hydrogen bond donors: 0	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.