MMsINC Database Search


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MMsINC code: MMs01385715

Type: Neutral
Formula: C₁₇H₂₂ClN₃O₃

SMILES:

Clc1cc(C)c(NC(=O)CN2C(=O)C(NC2=O)(CCCC)C)cc1

InChI:

InChI=1/C17H22ClN3O3/c1-4-5-8-17(3)15(23)21(16(24)20-17)10-14(22)19-13-7-6-12(18)9-11(13)2/h6-7,9H,4-5,8,10H2,1-3H3,(H,19,22)(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6985 kcal/mol

Physical Properties
Molecular Weight: 351.834 g/mol	logS: -4.81231	SlogP: 3.08762	Reactive groups: 0

Topological Properties
Globularity: 0.0491797	Sterimol/B1: 3.26369	Sterimol/B2: 3.87244	Sterimol/B3: 4.64879
Sterimol/B4: 6.9	Sterimol/L: 16.8666

Surface and Volume Properties
Accessible surface: 613.862	Positive charged surface: 357.046	Negative charged surface: 256.816	Volume: 326.25
Hydrophobic surface: 455.069	Hydrophilic surface: 158.793

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.