MMsINC Database Search


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MMsINC code: MMs01075382

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)C(NC=O)C(=O)Nc1c(cccc1C)C

InChI:

InChI=1/C17H18N2O3/c1-11-4-3-5-12(2)15(11)19-17(22)16(18-10-20)13-6-8-14(21)9-7-13/h3-10,16,21H,1-2H3,(H,18,20)(H,19,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.05 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.38271	SlogP: 2.53034	Reactive groups: 0

Topological Properties
Globularity: 0.187267	Sterimol/B1: 2.55402	Sterimol/B2: 3.30401	Sterimol/B3: 5.323
Sterimol/B4: 7.24997	Sterimol/L: 14.4086

Surface and Volume Properties
Accessible surface: 530.505	Positive charged surface: 330.345	Negative charged surface: 200.16	Volume: 290.75
Hydrophobic surface: 385.162	Hydrophilic surface: 145.343

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.