MMsINC Database Search


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MMsINC code: MMs00464014

Type: Neutral
Formula: C₂₁H₁₈ClN₃O₂

SMILES:

Clc1ccccc1CN1CC(=O)N2C(Cc3c([nH]c4c3cccc4)C2)C1=O

InChI:

InChI=1/C21H18ClN3O2/c22-16-7-3-1-5-13(16)10-24-12-20(26)25-11-18-15(9-19(25)21(24)27)14-6-2-4-8-17(14)23-18/h1-8,19,23H,9-12H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.083 kcal/mol

Physical Properties
Molecular Weight: 379.847 g/mol	logS: -4.76932	SlogP: 3.64977	Reactive groups: 0

Topological Properties
Globularity: 0.0917642	Sterimol/B1: 2.47413	Sterimol/B2: 3.74784	Sterimol/B3: 4.4795
Sterimol/B4: 7.88462	Sterimol/L: 15.1565

Surface and Volume Properties
Accessible surface: 585.726	Positive charged surface: 334.646	Negative charged surface: 245.142	Volume: 343.5
Hydrophobic surface: 478.387	Hydrophilic surface: 107.339

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.