MMsINC Database Search


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MMsINC code: MMs00490137

Type: Neutral
Formula: C₂₀H₂₂ClN₃

SMILES:

Clc1cc2c([nH]cc2CC(\N=C\c2ccc(N(C)C)cc2)C)cc1

InChI:

InChI=1/C20H22ClN3/c1-14(22-12-15-4-7-18(8-5-15)24(2)3)10-16-13-23-20-9-6-17(21)11-19(16)20/h4-9,11-14,23H,10H2,1-3H3/b22-12+/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4633 kcal/mol

Physical Properties
Molecular Weight: 339.87 g/mol	logS: -4.59394	SlogP: 4.93737	Reactive groups: 0

Topological Properties
Globularity: 0.13989	Sterimol/B1: 2.18564	Sterimol/B2: 4.33501	Sterimol/B3: 4.55436
Sterimol/B4: 9.36504	Sterimol/L: 14.5086

Surface and Volume Properties
Accessible surface: 585.068	Positive charged surface: 397.079	Negative charged surface: 185.361	Volume: 341.25
Hydrophobic surface: 509.784	Hydrophilic surface: 75.284

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.