MMsINC Database Search


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MMsINC code: MMs00131850

Type: Tautomer
Formula: C₁₉H₂₂ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NCCC(C)C

InChI:

InChI=1/C19H22ClN3/c1-13(2)10-11-21-19-18(15-5-7-16(20)8-6-15)22-17-9-4-14(3)12-23(17)19/h4-9,12-13,21H,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.179 kcal/mol

Physical Properties
Molecular Weight: 327.859 g/mol	logS: -5.42928	SlogP: 5.5491	Reactive groups: 0

Topological Properties
Globularity: 0.0482189	Sterimol/B1: 2.76311	Sterimol/B2: 3.32851	Sterimol/B3: 3.4718
Sterimol/B4: 9.18468	Sterimol/L: 15.1387

Surface and Volume Properties
Accessible surface: 598.397	Positive charged surface: 332.498	Negative charged surface: 265.899	Volume: 328.5
Hydrophobic surface: 533.905	Hydrophilic surface: 64.492

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00131849
ASINEX-ZINC00417101