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MMsINC code: MMs00279415

Type: Neutral
Formula: C₂₁H₂₂ClN₃O₂

SMILES:

Clc1ccccc1\C=C(\NC(=O)c1ccccc1)/C(=O)N1CCN(CC1)C

InChI:

InChI=1/C21H22ClN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-17-9-5-6-10-18(17)22)23-20(26)16-7-3-2-4-8-16/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.37 kcal/mol

Physical Properties
Molecular Weight: 383.879 g/mol	logS: -4.71788	SlogP: 2.8849	Reactive groups: 0

Topological Properties
Globularity: 0.154629	Sterimol/B1: 2.45704	Sterimol/B2: 5.88642	Sterimol/B3: 6.20049
Sterimol/B4: 7.84214	Sterimol/L: 14.5783

Surface and Volume Properties
Accessible surface: 628.872	Positive charged surface: 390.738	Negative charged surface: 238.134	Volume: 362.625
Hydrophobic surface: 579.256	Hydrophilic surface: 49.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00279416
ASINEX-ZINC02854884