MMsINC Database Search


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MMsINC code: MMs02047778

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1ccccc1CNC(=O)NC1CC(=O)N(C1)c1ccc(cc1)C

InChI:

InChI=1/C19H20ClN3O2/c1-13-6-8-16(9-7-13)23-12-15(10-18(23)24)22-19(25)21-11-14-4-2-3-5-17(14)20/h2-9,15H,10-12H2,1H3,(H2,21,22,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2106 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -4.50164	SlogP: 3.51952	Reactive groups: 1

Topological Properties
Globularity: 0.0251164	Sterimol/B1: 3.04218	Sterimol/B2: 3.22812	Sterimol/B3: 3.85184
Sterimol/B4: 5.78563	Sterimol/L: 20.2533

Surface and Volume Properties
Accessible surface: 630.591	Positive charged surface: 358.038	Negative charged surface: 272.553	Volume: 334.875
Hydrophobic surface: 529.75	Hydrophilic surface: 100.841

Pharmacophoric Properties
Hydrogen bond donors: 2	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.