MMsINC Database Search


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MMsINC code: MMs00693906

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₃

SMILES:

Clc1ccc(OCCn2c3c(nc2NC(=O)c2occc2)cccc3)cc1

InChI:

InChI=1/C20H16ClN3O3/c21-14-7-9-15(10-8-14)26-13-11-24-17-5-2-1-4-16(17)22-20(24)23-19(25)18-6-3-12-27-18/h1-10,12H,11,13H2,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7671 kcal/mol

Physical Properties
Molecular Weight: 381.819 g/mol	logS: -6.6009	SlogP: 4.8804	Reactive groups: 0

Topological Properties
Globularity: 0.09642	Sterimol/B1: 2.45556	Sterimol/B2: 3.7055	Sterimol/B3: 4.17224
Sterimol/B4: 12.2853	Sterimol/L: 15.9802

Surface and Volume Properties
Accessible surface: 656.001	Positive charged surface: 322.611	Negative charged surface: 333.391	Volume: 345.875
Hydrophobic surface: 573.484	Hydrophilic surface: 82.517

Pharmacophoric Properties
Hydrogen bond donors: 1	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.