MMsINC Database Search


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MMsINC code: MMs00404744

Type: Neutral
Formula: C₁₈H₂₈ClN₃

SMILES:

Clc1cc(N2CCN(CC2)CCN2CCCCC2)c(cc1)C

InChI:

InChI=1/C18H28ClN3/c1-16-5-6-17(19)15-18(16)22-13-11-21(12-14-22)10-9-20-7-3-2-4-8-20/h5-6,15H,2-4,7-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.612 kcal/mol

Physical Properties
Molecular Weight: 321.896 g/mol	logS: -2.90582	SlogP: 3.25632	Reactive groups: 0

Topological Properties
Globularity: 0.0697797	Sterimol/B1: 2.09255	Sterimol/B2: 3.08612	Sterimol/B3: 4.60734
Sterimol/B4: 7.76102	Sterimol/L: 18.2346

Surface and Volume Properties
Accessible surface: 598.641	Positive charged surface: 435.097	Negative charged surface: 163.545	Volume: 331.625
Hydrophobic surface: 585.932	Hydrophilic surface: 12.709

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs00404745
ASINEX-ZINC04926510