MMsINC Database Search


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MMsINC code: MMs02671672

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

Oc1ccc(cc1)C1NC(=O)NC2=C1C(=O)CC(C2)(C)C

InChI:

InChI=1/C16H18N2O3/c1-16(2)7-11-13(12(20)8-16)14(18-15(21)17-11)9-3-5-10(19)6-4-9/h3-6,14,19H,7-8H2,1-2H3,(H2,17,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1875 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.21632	SlogP: 2.4848	Reactive groups: 1

Topological Properties
Globularity: 0.20922	Sterimol/B1: 2.62292	Sterimol/B2: 3.70783	Sterimol/B3: 4.11246
Sterimol/B4: 7.56333	Sterimol/L: 12.7722

Surface and Volume Properties
Accessible surface: 483.843	Positive charged surface: 311.709	Negative charged surface: 172.134	Volume: 269.5
Hydrophobic surface: 281.443	Hydrophilic surface: 202.4

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.