MMsINC Database Search


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MMsINC code: MMs00986211

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CC(=O)N1CCCC1)C1=CC(=O)N(c2c1cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8181 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.81457	SlogP: 1.6429	Reactive groups: 0

Topological Properties
Globularity: 0.0160743	Sterimol/B1: 2.63399	Sterimol/B2: 2.80437	Sterimol/B3: 3.04638
Sterimol/B4: 7.50481	Sterimol/L: 15.7067

Surface and Volume Properties
Accessible surface: 526.475	Positive charged surface: 367.886	Negative charged surface: 158.59	Volume: 274.75
Hydrophobic surface: 443.823	Hydrophilic surface: 82.652

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.