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MMsINC code: MMs00604966

Type: Tautomer
Formula: C₁₈H₁₉NO

SMILES:

O=C(\C=C(/Nc1ccc(cc1)C)\C)c1ccc(cc1)C

InChI:

InChI=1/C18H19NO/c1-13-4-8-16(9-5-13)18(20)12-15(3)19-17-10-6-14(2)7-11-17/h4-12,19H,1-3H3/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7172 kcal/mol

Physical Properties
Molecular Weight: 265.356 g/mol	logS: -4.80716	SlogP: 4.50204	Reactive groups: 1

Topological Properties
Globularity: 0.0592697	Sterimol/B1: 3.07094	Sterimol/B2: 3.27151	Sterimol/B3: 4.47339
Sterimol/B4: 5.91674	Sterimol/L: 17.2163

Surface and Volume Properties
Accessible surface: 541.401	Positive charged surface: 318.076	Negative charged surface: 223.325	Volume: 283.5
Hydrophobic surface: 505.051	Hydrophilic surface: 36.35

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

search links for this molecule:

Parent related molecule:

MMs00604965
CHEMBRIDGE-ZINC00305699