MMsINC Database Search


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MMsINC code: MMs00211283

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(N(C)C)cc2)cc1

InChI:

InChI=1/C19H20ClN3O2/c1-22(2)16-9-5-15(6-10-16)21-19(25)13-11-18(24)23(12-13)17-7-3-14(20)4-8-17/h3-10,13H,11-12H2,1-2H3,(H,21,25)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9924 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -3.92635	SlogP: 3.3976	Reactive groups: 0

Topological Properties
Globularity: 0.0256462	Sterimol/B1: 2.5056	Sterimol/B2: 2.79798	Sterimol/B3: 3.96545
Sterimol/B4: 6.23076	Sterimol/L: 20.6386

Surface and Volume Properties
Accessible surface: 614.347	Positive charged surface: 383.515	Negative charged surface: 230.832	Volume: 336
Hydrophobic surface: 543.614	Hydrophilic surface: 70.733

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.