MMsINC Database Search


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MMsINC code: MMs01989888

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

OC(=O)c1ccc(cc1)C(=O)N1CCN(CC1)CC=C

InChI:

InChI=1/C15H18N2O3/c1-2-7-16-8-10-17(11-9-16)14(18)12-3-5-13(6-4-12)15(19)20/h2-6H,1,7-11H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6599 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -1.93738	SlogP: 1.3286	Reactive groups: 0

Topological Properties
Globularity: 0.0605214	Sterimol/B1: 2.52348	Sterimol/B2: 3.29374	Sterimol/B3: 3.39326
Sterimol/B4: 6.95273	Sterimol/L: 15.9

Surface and Volume Properties
Accessible surface: 515.229	Positive charged surface: 335.482	Negative charged surface: 179.748	Volume: 266.125
Hydrophobic surface: 323.932	Hydrophilic surface: 191.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.