MMsINC Database Search


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MMsINC code: MMs01394832

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂

SMILES:

Clc1ccc(OCCN(C(=O)Nc2cc(ccc2)C)C)cc1

InChI:

InChI=1/C17H19ClN2O2/c1-13-4-3-5-15(12-13)19-17(21)20(2)10-11-22-16-8-6-14(18)7-9-16/h3-9,12H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1087 kcal/mol

Physical Properties
Molecular Weight: 318.804 g/mol	logS: -4.37513	SlogP: 4.19112	Reactive groups: 0

Topological Properties
Globularity: 0.129331	Sterimol/B1: 2.1471	Sterimol/B2: 4.3925	Sterimol/B3: 5.38631
Sterimol/B4: 5.98445	Sterimol/L: 17.6064

Surface and Volume Properties
Accessible surface: 588.142	Positive charged surface: 349.695	Negative charged surface: 238.448	Volume: 306.875
Hydrophobic surface: 556.582	Hydrophilic surface: 31.56

Pharmacophoric Properties
Hydrogen bond donors: 1	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.