MMsINC Database Search


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MMsINC code: MMs01134263

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc(N2CN(CC2=O)C(=O)CN(Cc2ccccc2)C(=O)C)ccc1

InChI:

InChI=1/C20H20ClN3O3/c1-15(25)22(11-16-6-3-2-4-7-16)12-19(26)23-13-20(27)24(14-23)18-9-5-8-17(21)10-18/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3111 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -3.97803	SlogP: 2.7878	Reactive groups: 0

Topological Properties
Globularity: 0.0565969	Sterimol/B1: 2.08848	Sterimol/B2: 2.11696	Sterimol/B3: 5.92713
Sterimol/B4: 7.5408	Sterimol/L: 19.1813

Surface and Volume Properties
Accessible surface: 638.403	Positive charged surface: 334.62	Negative charged surface: 303.784	Volume: 356.375
Hydrophobic surface: 529.9	Hydrophilic surface: 108.503

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.