MMsINC Database Search


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MMsINC code: MMs00885450

Type: Neutral
Formula: C₂₂H₂₁ClN₄

SMILES:

Clc1ccc(-n2cc(c3c2ncnc3NCCCC)-c2ccccc2)cc1

InChI:

InChI=1/C22H21ClN4/c1-2-3-13-24-21-20-19(16-7-5-4-6-8-16)14-27(22(20)26-15-25-21)18-11-9-17(23)10-12-18/h4-12,14-15H,2-3,13H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5302 kcal/mol

Physical Properties
Molecular Weight: 376.891 g/mol	logS: -7.84516	SlogP: 5.9529	Reactive groups: 0

Topological Properties
Globularity: 0.0415061	Sterimol/B1: 3.17583	Sterimol/B2: 3.20591	Sterimol/B3: 4.76113
Sterimol/B4: 7.24265	Sterimol/L: 19.7915

Surface and Volume Properties
Accessible surface: 654.252	Positive charged surface: 390.056	Negative charged surface: 259.06	Volume: 370.875
Hydrophobic surface: 561.647	Hydrophilic surface: 92.605

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.