MMsINC Database Search


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MMsINC code: MMs01216647

Type: Neutral
Formula: C₂₀H₂₁ClN₂O

SMILES:

Clc1ccccc1C(CC(=O)NCCC)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H21ClN2O/c1-2-11-22-20(24)12-16(14-7-3-5-9-18(14)21)17-13-23-19-10-6-4-8-15(17)19/h3-10,13,16,23H,2,11-12H2,1H3,(H,22,24)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0282 kcal/mol

Physical Properties
Molecular Weight: 340.854 g/mol	logS: -4.67003	SlogP: 4.8695	Reactive groups: 0

Topological Properties
Globularity: 0.133591	Sterimol/B1: 2.78359	Sterimol/B2: 4.2666	Sterimol/B3: 4.83213
Sterimol/B4: 8.1771	Sterimol/L: 16.9168

Surface and Volume Properties
Accessible surface: 605.649	Positive charged surface: 356.849	Negative charged surface: 243.392	Volume: 332.625
Hydrophobic surface: 513.609	Hydrophilic surface: 92.04

Pharmacophoric Properties
Hydrogen bond donors: 2	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.