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MMsINC code: MMs01763155

Type: Neutral
Formula: C₂₁H₂₀Cl₂N₄O

SMILES:

Clc1cc(ccc1Cl)-c1nc2n(c1)-c1c(N2CCN2CCOCC2)cccc1

InChI:

InChI=1/C21H20Cl2N4O/c22-16-6-5-15(13-17(16)23)18-14-27-20-4-2-1-3-19(20)26(21(27)24-18)8-7-25-9-11-28-12-10-25/h1-6,13-14H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.686 kcal/mol

Physical Properties
Molecular Weight: 415.324 g/mol	logS: -6.46761	SlogP: 4.6298	Reactive groups: 0

Topological Properties
Globularity: 0.0402214	Sterimol/B1: 2.52446	Sterimol/B2: 3.15831	Sterimol/B3: 3.50843
Sterimol/B4: 10.7025	Sterimol/L: 17.96

Surface and Volume Properties
Accessible surface: 672.754	Positive charged surface: 382.943	Negative charged surface: 289.811	Volume: 375.75
Hydrophobic surface: 619.032	Hydrophilic surface: 53.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs01763156
IBS-ZINC01241111