MMsINC Database Search


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MMsINC code: MMs01074512

Type: Neutral
Formula: C₁₆H₂₀N₂O₃

SMILES:

O1CC1Cn1cc(c2cc(OC)ccc12)CCNC(=O)C

InChI:

InChI=1/C16H20N2O3/c1-11(19)17-6-5-12-8-18(9-14-10-21-14)16-4-3-13(20-2)7-15(12)16/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4111 kcal/mol

Physical Properties
Molecular Weight: 288.347 g/mol	logS: -2.12561	SlogP: 1.99367	Reactive groups: 1

Topological Properties
Globularity: 0.0503854	Sterimol/B1: 3.32917	Sterimol/B2: 3.4033	Sterimol/B3: 5.06247
Sterimol/B4: 8.01641	Sterimol/L: 15.4951

Surface and Volume Properties
Accessible surface: 559.797	Positive charged surface: 378.085	Negative charged surface: 177.439	Volume: 287
Hydrophobic surface: 461.9	Hydrophilic surface: 97.897

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.