MMsINC Database Search


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MMsINC code: MMs00115839

Type: Neutral
Formula: C₁₇H₂₁ClN₂O₂

SMILES:

Clc1cc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)ccc1

InChI:

InChI=1/C17H21ClN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1837 kcal/mol

Physical Properties
Molecular Weight: 320.82 g/mol	logS: -3.64622	SlogP: 3.4597	Reactive groups: 0

Topological Properties
Globularity: 0.0543726	Sterimol/B1: 3.51133	Sterimol/B2: 3.74374	Sterimol/B3: 5.26162
Sterimol/B4: 5.44831	Sterimol/L: 16.2302

Surface and Volume Properties
Accessible surface: 563.393	Positive charged surface: 348.961	Negative charged surface: 214.432	Volume: 306.25
Hydrophobic surface: 506.51	Hydrophilic surface: 56.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.