MMsINC Database Search


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MMsINC code: MMs01458699

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1ccc(cc1)C1(NC(=O)N(CC(=O)NC(C)(C)C)C1=O)CC

InChI:

InChI=1/C17H22ClN3O3/c1-5-17(11-6-8-12(18)9-7-11)14(23)21(15(24)20-17)10-13(22)19-16(2,3)4/h6-9H,5,10H2,1-4H3,(H,19,22)(H,20,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.983 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.21986	SlogP: 2.7233	Reactive groups: 0

Topological Properties
Globularity: 0.093113	Sterimol/B1: 2.56934	Sterimol/B2: 3.72429	Sterimol/B3: 4.41468
Sterimol/B4: 6.6397	Sterimol/L: 17.6922

Surface and Volume Properties
Accessible surface: 583.14	Positive charged surface: 327.565	Negative charged surface: 255.575	Volume: 325.5
Hydrophobic surface: 411.137	Hydrophilic surface: 172.003

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.