MMsINC Database Search


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MMsINC code: MMs00748122

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1cccc(C)c1OCCOCCOc1c2ncccc2ccc1

InChI:

InChI=1/C20H20ClNO3/c1-15-5-2-8-17(21)20(15)25-14-12-23-11-13-24-18-9-3-6-16-7-4-10-22-19(16)18/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.928 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -4.90592	SlogP: 4.67102	Reactive groups: 0

Topological Properties
Globularity: 0.0970717	Sterimol/B1: 3.2175	Sterimol/B2: 3.84028	Sterimol/B3: 5.21481
Sterimol/B4: 6.99194	Sterimol/L: 17.0052

Surface and Volume Properties
Accessible surface: 644.038	Positive charged surface: 400.228	Negative charged surface: 238.312	Volume: 343.625
Hydrophobic surface: 615.565	Hydrophilic surface: 28.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.