MMsINC Database Search


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MMsINC code: MMs00061804

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1ccc(cc1)CCC(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C16H18N2O2/c1-12-4-3-5-15(17-12)18-16(19)11-8-13-6-9-14(20-2)10-7-13/h3-7,9-10H,8,11H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3533 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.71515	SlogP: 2.96989	Reactive groups: 0

Topological Properties
Globularity: 0.0414832	Sterimol/B1: 2.12704	Sterimol/B2: 3.09555	Sterimol/B3: 4.33568
Sterimol/B4: 6.53781	Sterimol/L: 18.4789

Surface and Volume Properties
Accessible surface: 547.589	Positive charged surface: 372.134	Negative charged surface: 175.455	Volume: 274.5
Hydrophobic surface: 479.213	Hydrophilic surface: 68.376

Pharmacophoric Properties
Hydrogen bond donors: 1	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.