MMsINC Database Search


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MMsINC code: MMs02774065

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O=C(C)c1ccc(NC(=O)N(CC=C)CC=C)cc1

InChI:

InChI=1/C15H18N2O2/c1-4-10-17(11-5-2)15(19)16-14-8-6-13(7-9-14)12(3)18/h4-9H,1-2,10-11H2,3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4383 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.62693	SlogP: 3.0951	Reactive groups: 0

Topological Properties
Globularity: 0.0297162	Sterimol/B1: 2.97331	Sterimol/B2: 3.16997	Sterimol/B3: 3.90423
Sterimol/B4: 6.02965	Sterimol/L: 15.4869

Surface and Volume Properties
Accessible surface: 519.949	Positive charged surface: 304.482	Negative charged surface: 215.467	Volume: 266.125
Hydrophobic surface: 348.049	Hydrophilic surface: 171.9

Pharmacophoric Properties
Hydrogen bond donors: 1	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.