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MMsINC code: MMs00786234

Type: Ionized
Formula: C₂₀H₂₆ClN₄O₂+

SMILES:

Clc1ccc(NC(=O)NCC[NH+]2CCN(CC2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H25ClN4O2/c1-27-19-8-6-18(7-9-19)25-14-12-24(13-15-25)11-10-22-20(26)23-17-4-2-16(21)3-5-17/h2-9H,10-15H2,1H3,(H2,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2489 kcal/mol

Physical Properties
Molecular Weight: 389.907 g/mol	logS: -3.95695	SlogP: 1.8752	Reactive groups: 0

Topological Properties
Globularity: 0.0174441	Sterimol/B1: 2.44903	Sterimol/B2: 3.55814	Sterimol/B3: 4.09883
Sterimol/B4: 5.25695	Sterimol/L: 24.2031

Surface and Volume Properties
Accessible surface: 698.43	Positive charged surface: 477.465	Negative charged surface: 220.964	Volume: 380.25
Hydrophobic surface: 591.089	Hydrophilic surface: 107.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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: 1

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Parent related molecule:

MMs00786233
CHEMBRIDGE-ZINC04759822