MMsINC Database Search


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MMsINC code: MMs01359930

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)CCc2c3c([nH]c2)cccc3)ccc1

InChI:

InChI=1/C21H22ClN3O/c22-17-4-3-5-18(14-17)24-10-12-25(13-11-24)21(26)9-8-16-15-23-20-7-2-1-6-19(16)20/h1-7,14-15,23H,8-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.297 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -4.26319	SlogP: 4.10267	Reactive groups: 0

Topological Properties
Globularity: 0.0764291	Sterimol/B1: 2.62897	Sterimol/B2: 3.29074	Sterimol/B3: 5.08649
Sterimol/B4: 7.23029	Sterimol/L: 17.7876

Surface and Volume Properties
Accessible surface: 639.126	Positive charged surface: 372.573	Negative charged surface: 261.834	Volume: 353.25
Hydrophobic surface: 550.928	Hydrophilic surface: 88.198

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.