MMsINC Database Search


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MMsINC code: MMs01361362

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₂

SMILES:

Clc1ccccc1CNC(=O)CNc1ccc(cc1)C(=O)C

InChI:

InChI=1/C17H17ClN2O2/c1-12(21)13-6-8-15(9-7-13)19-11-17(22)20-10-14-4-2-3-5-16(14)18/h2-9,19H,10-11H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6137 kcal/mol

Physical Properties
Molecular Weight: 316.788 g/mol	logS: -4.16837	SlogP: 3.5373	Reactive groups: 0

Topological Properties
Globularity: 0.0322974	Sterimol/B1: 2.00565	Sterimol/B2: 3.42535	Sterimol/B3: 4.82496
Sterimol/B4: 6.32753	Sterimol/L: 18.541

Surface and Volume Properties
Accessible surface: 579.855	Positive charged surface: 310.028	Negative charged surface: 269.827	Volume: 299.25
Hydrophobic surface: 471.058	Hydrophilic surface: 108.797

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.