MMsINC Database Search


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MMsINC code: MMs00484216

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1c2c(cc(NC(=O)C(N)C(C)C)cc2)C(=CC1=O)C

InChI:

InChI=1/C15H18N2O3/c1-8(2)14(16)15(19)17-10-4-5-12-11(7-10)9(3)6-13(18)20-12/h4-8,14H,16H2,1-3H3,(H,17,19)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1725 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.7256	SlogP: 1.9307	Reactive groups: 0

Topological Properties
Globularity: 0.0529731	Sterimol/B1: 2.02249	Sterimol/B2: 3.04872	Sterimol/B3: 3.82876
Sterimol/B4: 7.263	Sterimol/L: 15.4951

Surface and Volume Properties
Accessible surface: 507.512	Positive charged surface: 314	Negative charged surface: 193.513	Volume: 265.375
Hydrophobic surface: 327.113	Hydrophilic surface: 180.399

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00484217
BACHEM-ZINC02561136