MMsINC Database Search


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MMsINC code: MMs02664220

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(c1ccc(NC(=O)C(CC)C)cc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-3-13(2)18(21)19-16-11-9-15(10-12-16)17(20)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4128 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.5859	SlogP: 3.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0387509	Sterimol/B1: 2.65326	Sterimol/B2: 3.72631	Sterimol/B3: 4.52994
Sterimol/B4: 4.85662	Sterimol/L: 18.064

Surface and Volume Properties
Accessible surface: 538.773	Positive charged surface: 320.189	Negative charged surface: 218.584	Volume: 288.5
Hydrophobic surface: 428.851	Hydrophilic surface: 109.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.