MMsINC Database Search


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MMsINC code: MMs02818690

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1c(cccc1OC)\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-21-18-9-5-6-15(19(18)22-2)11-10-14-12-13-20-17-8-4-3-7-16(14)17/h3-13H,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.942 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.63491	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0123953	Sterimol/B1: 2.29667	Sterimol/B2: 3.09917	Sterimol/B3: 4.47967
Sterimol/B4: 5.56428	Sterimol/L: 17.0506

Surface and Volume Properties
Accessible surface: 547.222	Positive charged surface: 362.856	Negative charged surface: 178.678	Volume: 296.5
Hydrophobic surface: 512.467	Hydrophilic surface: 34.755

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.