MMsINC Database Search


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MMsINC code: MMs02818663

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1cc(ccc1OC)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-21-18-10-8-14(13-19(18)22-2)7-9-15-11-12-20-17-6-4-3-5-16(15)17/h3-13H,1-2H3/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.866 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.94836	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.00488256	Sterimol/B1: 2.05158	Sterimol/B2: 2.37265	Sterimol/B3: 2.37797
Sterimol/B4: 7.9375	Sterimol/L: 16.2548

Surface and Volume Properties
Accessible surface: 557.28	Positive charged surface: 369.543	Negative charged surface: 181.479	Volume: 297.125
Hydrophobic surface: 518.268	Hydrophilic surface: 39.012

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.