MMsINC Database Search


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MMsINC code: MMs02653153

Type: Neutral
Formula: C₂₀H₂₂ClN₃

SMILES:

Clc1ccccc1-c1nc2n(C=CC=C2C)c1NC1CCCCC1

InChI:

InChI=1/C20H22ClN3/c1-14-8-7-13-24-19(14)23-18(16-11-5-6-12-17(16)21)20(24)22-15-9-3-2-4-10-15/h5-8,11-13,15,22H,2-4,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.007 kcal/mol

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

Topological Properties
Globularity: 0.0912155	Sterimol/B1: 2.50309	Sterimol/B2: 2.77753	Sterimol/B3: 4.25412
Sterimol/B4: 9.97972	Sterimol/L: 14.1821

Surface and Volume Properties
Accessible surface: 574.61	Positive charged surface: 344.633	Negative charged surface: 229.976	Volume: 329.625
Hydrophobic surface: 559.766	Hydrophilic surface: 14.844

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

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Ions/Tautomers related molecules: no related molecules available.