MMsINC Database Search


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MMsINC code: MMs00693700

Type: Neutral
Formula: C₂₀H₂₅ClN₄

SMILES:

Clc1ccc(cc1)CNc1nc2c(n1CCN(CC)CC)cccc2

InChI:

InChI=1/C20H25ClN4/c1-3-24(4-2)13-14-25-19-8-6-5-7-18(19)23-20(25)22-15-16-9-11-17(21)12-10-16/h5-12H,3-4,13-15H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.523 kcal/mol

Physical Properties
Molecular Weight: 356.901 g/mol	logS: -5.15129	SlogP: 5.1764	Reactive groups: 0

Topological Properties
Globularity: 0.114553	Sterimol/B1: 2.24615	Sterimol/B2: 2.60636	Sterimol/B3: 4.93233
Sterimol/B4: 10.9801	Sterimol/L: 16.1528

Surface and Volume Properties
Accessible surface: 647.154	Positive charged surface: 397.94	Negative charged surface: 249.215	Volume: 359.375
Hydrophobic surface: 570.344	Hydrophilic surface: 76.81

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00693701
CHEMBRIDGE-ZINC01272821