MMsINC Database Search


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MMsINC code: MMs02282229

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2ccc(cc2)CC)cc1

InChI:

InChI=1/C16H18N2O2/c1-3-12-4-6-13(7-5-12)17-16(19)18-14-8-10-15(20-2)11-9-14/h4-11H,3H2,1-2H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.071 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.29157	SlogP: 3.90157	Reactive groups: 0

Topological Properties
Globularity: 0.0287092	Sterimol/B1: 2.35947	Sterimol/B2: 2.47958	Sterimol/B3: 3.73014
Sterimol/B4: 6.27093	Sterimol/L: 17.0562

Surface and Volume Properties
Accessible surface: 538.033	Positive charged surface: 365.251	Negative charged surface: 172.782	Volume: 272.125
Hydrophobic surface: 444.702	Hydrophilic surface: 93.331

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.