MMsINC Database Search


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MMsINC code: MMs00891708

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

Clc1ccc(NC(=O)N(Cc2ccc(cc2)C)Cc2cccnc2)cc1

InChI:

InChI=1/C21H20ClN3O/c1-16-4-6-17(7-5-16)14-25(15-18-3-2-12-23-13-18)21(26)24-20-10-8-19(22)9-11-20/h2-13H,14-15H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3661 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -4.80807	SlogP: 5.81052	Reactive groups: 0

Topological Properties
Globularity: 0.10374	Sterimol/B1: 3.26041	Sterimol/B2: 4.28818	Sterimol/B3: 5.49242
Sterimol/B4: 8.59636	Sterimol/L: 15.7948

Surface and Volume Properties
Accessible surface: 633.36	Positive charged surface: 356.002	Negative charged surface: 277.358	Volume: 355
Hydrophobic surface: 585.643	Hydrophilic surface: 47.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.