MMsINC Database Search


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MMsINC code: MMs02696815

Type: Neutral
Formula: C₂₀H₂₂ClN₃

SMILES:

Clc1ccc(cc1)Cn1c2c(nc1NC1CCCCC1)cccc2

InChI:

InChI=1/C20H22ClN3/c21-16-12-10-15(11-13-16)14-24-19-9-5-4-8-18(19)23-20(24)22-17-6-2-1-3-7-17/h4-5,8-13,17H,1-3,6-7,14H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9223 kcal/mol

Physical Properties
Molecular Weight: 339.87 g/mol	logS: -6.07012	SlogP: 5.749	Reactive groups: 0

Topological Properties
Globularity: 0.0886486	Sterimol/B1: 2.4001	Sterimol/B2: 3.0321	Sterimol/B3: 4.6137
Sterimol/B4: 10.9467	Sterimol/L: 14.4486

Surface and Volume Properties
Accessible surface: 592.7	Positive charged surface: 350.672	Negative charged surface: 242.029	Volume: 337
Hydrophobic surface: 557.706	Hydrophilic surface: 34.994

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.