MMsINC Database Search


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MMsINC code: MMs02234997

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C1N(Cc2c1cccc2)c1ccc(cc1)C(C(O)C(=O)N)C

InChI:

InChI=1/C18H18N2O3/c1-11(16(21)17(19)22)12-6-8-14(9-7-12)20-10-13-4-2-3-5-15(13)18(20)23/h2-9,11,16,21H,10H2,1H3,(H2,19,22)/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2192 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.6841	SlogP: 2.0631	Reactive groups: 0

Topological Properties
Globularity: 0.0387073	Sterimol/B1: 2.39728	Sterimol/B2: 3.57318	Sterimol/B3: 4.44488
Sterimol/B4: 5.35849	Sterimol/L: 17.8587

Surface and Volume Properties
Accessible surface: 548.353	Positive charged surface: 326.579	Negative charged surface: 221.774	Volume: 295.625
Hydrophobic surface: 361.057	Hydrophilic surface: 187.296

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.