MMsINC Database Search


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MMsINC code: MMs01540314

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O=C1N(CC(=O)C(C)(C)C)C(=O)NC1(C)c1ccc(cc1)C

InChI:

InChI=1/C17H22N2O3/c1-11-6-8-12(9-7-11)17(5)14(21)19(15(22)18-17)10-13(20)16(2,3)4/h6-9H,10H2,1-5H3,(H,18,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3584 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.54754	SlogP: 2.68872	Reactive groups: 1

Topological Properties
Globularity: 0.0847549	Sterimol/B1: 2.56478	Sterimol/B2: 3.62053	Sterimol/B3: 4.33381
Sterimol/B4: 5.84652	Sterimol/L: 16.4205

Surface and Volume Properties
Accessible surface: 548.689	Positive charged surface: 329.416	Negative charged surface: 219.273	Volume: 301.625
Hydrophobic surface: 379.973	Hydrophilic surface: 168.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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.