MMsINC Database Search


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MMsINC code: MMs02828841

Type: Neutral
Formula: C₁₈H₂₅NO₂

SMILES:

Oc1c(cc(NC(=O)\C=C(/CCC=C(C)C)\C)cc1C)C

InChI:

InChI=1/C18H25NO2/c1-12(2)7-6-8-13(3)9-17(20)19-16-10-14(4)18(21)15(5)11-16/h7,9-11,21H,6,8H2,1-5H3,(H,19,20)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6664 kcal/mol

Physical Properties
Molecular Weight: 287.403 g/mol	logS: -4.55685	SlogP: 4.64024	Reactive groups: 0

Topological Properties
Globularity: 0.0857569	Sterimol/B1: 2.46095	Sterimol/B2: 2.7636	Sterimol/B3: 5.7375
Sterimol/B4: 8.07298	Sterimol/L: 15.4934

Surface and Volume Properties
Accessible surface: 588.161	Positive charged surface: 390.514	Negative charged surface: 197.648	Volume: 311.375
Hydrophobic surface: 506.438	Hydrophilic surface: 81.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.