MMsINC Database Search


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MMsINC code: MMs01202356

Type: Neutral
Formula: C₁₇H₂₀ClN₃O

SMILES:

Clc1ccccc1C1N(CCn2c1ccc2)C(=O)NC(C)C

InChI:

InChI=1/C17H20ClN3O/c1-12(2)19-17(22)21-11-10-20-9-5-8-15(20)16(21)13-6-3-4-7-14(13)18/h3-9,12,16H,10-11H2,1-2H3,(H,19,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.4223 kcal/mol

Physical Properties
Molecular Weight: 317.82 g/mol	logS: -3.06184	SlogP: 4.0264	Reactive groups: 0

Topological Properties
Globularity: 0.190346	Sterimol/B1: 3.46938	Sterimol/B2: 5.03725	Sterimol/B3: 5.09266
Sterimol/B4: 6.25017	Sterimol/L: 12.6185

Surface and Volume Properties
Accessible surface: 520.935	Positive charged surface: 323.928	Negative charged surface: 197.008	Volume: 303.75
Hydrophobic surface: 438.079	Hydrophilic surface: 82.856

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