MMsINC Database Search


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MMsINC code: MMs02911357

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

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

InChI:

InChI=1/C17H20N2O3/c1-17(2)8-12-14(13(21)9-17)15(18-16(22)19(12)3)10-4-6-11(20)7-5-10/h4-7,15,20H,8-9H2,1-3H3,(H,18,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2989 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.11033	SlogP: 2.827	Reactive groups: 1

Topological Properties
Globularity: 0.209186	Sterimol/B1: 2.51998	Sterimol/B2: 3.71244	Sterimol/B3: 4.11244
Sterimol/B4: 8.17596	Sterimol/L: 12.6703

Surface and Volume Properties
Accessible surface: 501.55	Positive charged surface: 341.843	Negative charged surface: 159.707	Volume: 286.125
Hydrophobic surface: 331.632	Hydrophilic surface: 169.918

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: no related molecules available.