MMsINC Database Search


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MMsINC code: MMs01989867

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)C(CC)C

InChI:

InChI=1/C16H22N2O3/c1-3-12(2)17-8-10-18(11-9-17)15(19)13-4-6-14(7-5-13)16(20)21/h4-7,12H,3,8-11H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8978 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.29734	SlogP: 1.9411	Reactive groups: 0

Topological Properties
Globularity: 0.0993128	Sterimol/B1: 2.44441	Sterimol/B2: 2.80404	Sterimol/B3: 5.48365
Sterimol/B4: 5.65271	Sterimol/L: 16.0995

Surface and Volume Properties
Accessible surface: 530.618	Positive charged surface: 358.906	Negative charged surface: 171.712	Volume: 287.375
Hydrophobic surface: 360.567	Hydrophilic surface: 170.051

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.