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MMsINC code: MMs00669253

Type: Neutral
Formula: C₂₀H₂₂ClN₃O

SMILES:

Clc1ccccc1NC(=O)N1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C20H22ClN3O/c21-18-10-4-5-11-19(18)22-20(25)24-15-13-23(14-16-24)12-6-9-17-7-2-1-3-8-17/h1-11H,12-16H2,(H,22,25)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4121 kcal/mol

Physical Properties
Molecular Weight: 355.869 g/mol	logS: -4.37694	SlogP: 4.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0226803	Sterimol/B1: 2.61712	Sterimol/B2: 3.27318	Sterimol/B3: 4.139
Sterimol/B4: 6.8075	Sterimol/L: 20.4021

Surface and Volume Properties
Accessible surface: 641.494	Positive charged surface: 380.299	Negative charged surface: 261.195	Volume: 345.75
Hydrophobic surface: 595.113	Hydrophilic surface: 46.381

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

MMs00669254
CHEMBRIDGE-ZINC01138986