MMsINC Database Search


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MMsINC code: MMs02047777

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7718 kcal/mol

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

Topological Properties
Globularity: 0.0756373	Sterimol/B1: 2.50722	Sterimol/B2: 3.54864	Sterimol/B3: 4.72456
Sterimol/B4: 7.64189	Sterimol/L: 17.9245

Surface and Volume Properties
Accessible surface: 631.999	Positive charged surface: 354.964	Negative charged surface: 277.035	Volume: 336.125
Hydrophobic surface: 533.983	Hydrophilic surface: 98.016

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.