MMsINC Database Search


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MMsINC code: MMs02569775

Type: Neutral
Formula: C₁₇H₁₉ClN₂O

SMILES:

Clc1cc(NCC(=O)Nc2ccc(cc2)CC)c(cc1)C

InChI:

InChI=1/C17H19ClN2O/c1-3-13-5-8-15(9-6-13)20-17(21)11-19-16-10-14(18)7-4-12(16)2/h4-10,19H,3,11H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7482 kcal/mol

Physical Properties
Molecular Weight: 302.805 g/mol	logS: -5.06167	SlogP: 4.26139	Reactive groups: 0

Topological Properties
Globularity: 0.0210843	Sterimol/B1: 2.37088	Sterimol/B2: 3.83128	Sterimol/B3: 4.30586
Sterimol/B4: 5.50509	Sterimol/L: 18.6055

Surface and Volume Properties
Accessible surface: 576.528	Positive charged surface: 325.344	Negative charged surface: 251.184	Volume: 298.75
Hydrophobic surface: 500.57	Hydrophilic surface: 75.958

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