MMsINC Database Search


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MMsINC code: MMs02641589

Type: Neutral
Formula: C₁₆H₂₀N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)C(=O)NC1CC1

InChI:

InChI=1/C16H20N2O2/c19-15-9-8-14(16(20)17-13-6-7-13)18(15)11-10-12-4-2-1-3-5-12/h1-5,13-14H,6-11H2,(H,17,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7784 kcal/mol

Physical Properties
Molecular Weight: 272.348 g/mol	logS: -2.44397	SlogP: 1.49867	Reactive groups: 0

Topological Properties
Globularity: 0.063243	Sterimol/B1: 2.9627	Sterimol/B2: 3.29327	Sterimol/B3: 3.69033
Sterimol/B4: 7.22811	Sterimol/L: 15.6112

Surface and Volume Properties
Accessible surface: 542.87	Positive charged surface: 336.719	Negative charged surface: 206.151	Volume: 279
Hydrophobic surface: 428.629	Hydrophilic surface: 114.241

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.