MMsINC Database Search


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MMsINC code: MMs00258121

Type: Neutral
Formula: C₂₀H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(N(CCOC)CCOC)c2c(n1)cccc2

InChI:

InChI=1/C20H22ClN3O2/c1-25-13-11-24(12-14-26-2)20-17-5-3-4-6-18(17)22-19(23-20)15-7-9-16(21)10-8-15/h3-10H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.916 kcal/mol

Physical Properties
Molecular Weight: 371.868 g/mol	logS: -6.07832	SlogP: 4.0494	Reactive groups: 0

Topological Properties
Globularity: 0.194374	Sterimol/B1: 2.21501	Sterimol/B2: 2.83325	Sterimol/B3: 6.97967
Sterimol/B4: 8.69419	Sterimol/L: 16.7648

Surface and Volume Properties
Accessible surface: 639.219	Positive charged surface: 432.957	Negative charged surface: 199.143	Volume: 356
Hydrophobic surface: 603.146	Hydrophilic surface: 36.073

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.