MMsINC Database Search


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MMsINC code: MMs00118090

Type: Tautomer
Formula: C₂₀H₂₂ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(C=C(C=C2)C)c1NC1CCCCC1

InChI:

InChI=1/C20H22ClN3/c1-14-7-12-18-23-19(15-8-10-16(21)11-9-15)20(24(18)13-14)22-17-5-3-2-4-6-17/h7-13,17,22H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.969 kcal/mol

Physical Properties
Molecular Weight: 339.87 g/mol	logS: -5.341	SlogP: 5.8357	Reactive groups: 0

Topological Properties
Globularity: 0.0690778	Sterimol/B1: 2.87246	Sterimol/B2: 3.66855	Sterimol/B3: 3.76572
Sterimol/B4: 7.97541	Sterimol/L: 15.1825

Surface and Volume Properties
Accessible surface: 573.827	Positive charged surface: 328.634	Negative charged surface: 245.193	Volume: 332.75
Hydrophobic surface: 552.849	Hydrophilic surface: 20.978

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:

MMs00118089
ASINEX-ZINC00320033