MMsINC Database Search


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MMsINC code: MMs00125668

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O=C1N(CC(=O)N2CCCCC2C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H18N2O3/c1-11-6-4-5-9-17(11)14(19)10-18-15(20)12-7-2-3-8-13(12)16(18)21/h2-3,7-8,11H,4-6,9-10H2,1H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1802 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.08267	SlogP: 1.6836	Reactive groups: 0

Topological Properties
Globularity: 0.0929044	Sterimol/B1: 2.36447	Sterimol/B2: 3.46286	Sterimol/B3: 4.5375
Sterimol/B4: 6.18558	Sterimol/L: 15.4712

Surface and Volume Properties
Accessible surface: 508.07	Positive charged surface: 329.821	Negative charged surface: 178.25	Volume: 271.25
Hydrophobic surface: 397.273	Hydrophilic surface: 110.797

Pharmacophoric Properties
Hydrogen bond donors: 0	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.