MMsINC Database Search


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MMsINC code: MMs02655622

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1cc(cc1)C(=O)NCCC(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C16H18N2O3/c1-11-3-4-14(9-12(11)2)18-15(19)5-7-17-16(20)13-6-8-21-10-13/h3-4,6,8-10H,5,7H2,1-2H3,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8409 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.95585	SlogP: 2.65504	Reactive groups: 0

Topological Properties
Globularity: 0.0135375	Sterimol/B1: 2.75622	Sterimol/B2: 2.77024	Sterimol/B3: 2.77723
Sterimol/B4: 5.07379	Sterimol/L: 19.3402

Surface and Volume Properties
Accessible surface: 561.835	Positive charged surface: 317.59	Negative charged surface: 244.245	Volume: 281.75
Hydrophobic surface: 458.69	Hydrophilic surface: 103.145

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.