MMsINC Database Search


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MMsINC code: MMs02599815

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

Oc1ccc(cc1C(=O)\C=C\c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C18H19NO2/c1-13-4-10-17(20)16(12-13)18(21)11-7-14-5-8-15(9-6-14)19(2)3/h4-12,20H,1-3H3/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.471 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.00289	SlogP: 3.66272	Reactive groups: 1

Topological Properties
Globularity: 0.00724537	Sterimol/B1: 1.969	Sterimol/B2: 2.50903	Sterimol/B3: 2.60981
Sterimol/B4: 7.4827	Sterimol/L: 17.0373

Surface and Volume Properties
Accessible surface: 554.245	Positive charged surface: 357.405	Negative charged surface: 196.84	Volume: 291.625
Hydrophobic surface: 482.681	Hydrophilic surface: 71.564

Pharmacophoric Properties
Hydrogen bond donors: 1	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.