MMsINC Database Search


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MMsINC code: MMs00360417

Type: Neutral
Formula: C₁₆H₂₁Cl₃N₂O₂

SMILES:

ClC(Cl)(Cl)C(NC(=O)c1ccc(cc1)C)N1CC(OC(C1)C)C

InChI:

InChI=1/C16H21Cl3N2O2/c1-10-4-6-13(7-5-10)14(22)20-15(16(17,18)19)21-8-11(2)23-12(3)9-21/h4-7,11-12,15H,8-9H2,1-3H3,(H,20,22)/t11-,12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.193 kcal/mol

Physical Properties
Molecular Weight: 379.715 g/mol	logS: -5.13721	SlogP: 3.95022	Reactive groups: 0

Topological Properties
Globularity: 0.144083	Sterimol/B1: 3.20083	Sterimol/B2: 4.7215	Sterimol/B3: 5.58906
Sterimol/B4: 6.0769	Sterimol/L: 15.1621

Surface and Volume Properties
Accessible surface: 584.095	Positive charged surface: 286.259	Negative charged surface: 297.837	Volume: 333.5
Hydrophobic surface: 369.346	Hydrophilic surface: 214.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.