MMsINC Database Search


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MMsINC code: MMs02048794

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂

SMILES:

Clc1cc(NC(=O)NC2CC(=O)N(C2)c2ccc(cc2)C)c(cc1)C

InChI:

InChI=1/C19H20ClN3O2/c1-12-3-7-16(8-4-12)23-11-15(10-18(23)24)21-19(25)22-17-9-14(20)6-5-13(17)2/h3-9,15H,10-11H2,1-2H3,(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)=67.4843 kcal/mol

Physical Properties
Molecular Weight: 357.841 g/mol	logS: -4.71807	SlogP: 3.88384	Reactive groups: 0

Topological Properties
Globularity: 0.0242135	Sterimol/B1: 2.96963	Sterimol/B2: 3.72777	Sterimol/B3: 3.90355
Sterimol/B4: 6.06018	Sterimol/L: 19.6944

Surface and Volume Properties
Accessible surface: 625.937	Positive charged surface: 348.786	Negative charged surface: 277.151	Volume: 335.875
Hydrophobic surface: 541.71	Hydrophilic surface: 84.227

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.