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MMsINC code: MMs01023487

Type: Ionized
Formula: C₂₀H₂₆ClN₄O+

SMILES:

Clc1cc(ccc1NC(=O)NCC[NH+]1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C20H25ClN4O/c1-16-7-8-19(18(21)15-16)23-20(26)22-9-10-24-11-13-25(14-12-24)17-5-3-2-4-6-17/h2-8,15H,9-14H2,1H3,(H2,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5187 kcal/mol

Physical Properties
Molecular Weight: 373.908 g/mol	logS: -4.38049	SlogP: 2.17502	Reactive groups: 0

Topological Properties
Globularity: 0.0181245	Sterimol/B1: 2.56087	Sterimol/B2: 2.94708	Sterimol/B3: 3.73585
Sterimol/B4: 6.48637	Sterimol/L: 22.4274

Surface and Volume Properties
Accessible surface: 682.61	Positive charged surface: 443.616	Negative charged surface: 238.993	Volume: 372.375
Hydrophobic surface: 592.345	Hydrophilic surface: 90.265

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

MMs01023486
CHEMDIV-ZINC06785817