MMsINC Database Search


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MMsINC code: MMs02378255

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O=C1C(CCC1C(=O)N)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H17NO2/c19-17(21)15-11-12-18(16(15)20,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15H,11-12H2,(H2,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0632 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -3.8557	SlogP: 2.4371	Reactive groups: 0

Topological Properties
Globularity: 0.219018	Sterimol/B1: 3.55501	Sterimol/B2: 3.98748	Sterimol/B3: 3.99677
Sterimol/B4: 6.92453	Sterimol/L: 12.7365

Surface and Volume Properties
Accessible surface: 478.936	Positive charged surface: 277.122	Negative charged surface: 201.814	Volume: 273
Hydrophobic surface: 373.621	Hydrophilic surface: 105.315

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.