MMsINC Database Search


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MMsINC code: MMs00646254

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1ccc(cc1)-c1nc(N2CC(OC(C2)C)C)c2c(n1)cccc2

InChI:

InChI=1/C20H20ClN3O/c1-13-11-24(12-14(2)25-13)20-17-5-3-4-6-18(17)22-19(23-20)15-7-9-16(21)10-8-15/h3-10,13-14H,11-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.59 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -6.73894	SlogP: 4.5638	Reactive groups: 0

Topological Properties
Globularity: 0.118622	Sterimol/B1: 2.45937	Sterimol/B2: 2.58947	Sterimol/B3: 5.90268
Sterimol/B4: 9.85913	Sterimol/L: 15.5273

Surface and Volume Properties
Accessible surface: 602.124	Positive charged surface: 337.198	Negative charged surface: 254.667	Volume: 337.25
Hydrophobic surface: 517.808	Hydrophilic surface: 84.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.