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MMsINC code: MMs00960264

Type: Neutral
Formula: C₂₁H₂₀ClN₃O₂

SMILES:

Clc1cc(ccc1)-c1onc(c1)C(=O)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H20ClN3O2/c22-18-8-4-7-17(13-18)20-14-19(23-27-20)21(26)25-11-9-24(10-12-25)15-16-5-2-1-3-6-16/h1-8,13-14H,9-12,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.831 kcal/mol

Physical Properties
Molecular Weight: 381.863 g/mol	logS: -5.16839	SlogP: 4.2194	Reactive groups: 0

Topological Properties
Globularity: 0.0242549	Sterimol/B1: 2.88227	Sterimol/B2: 4.02866	Sterimol/B3: 4.13501
Sterimol/B4: 4.19751	Sterimol/L: 20.9673

Surface and Volume Properties
Accessible surface: 652.595	Positive charged surface: 366.915	Negative charged surface: 285.68	Volume: 356.875
Hydrophobic surface: 590.303	Hydrophilic surface: 62.292

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00960265
CHEMDIV-ZINC04881004