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MMsINC code: MMs00956400

Type: Ionized
Formula: C₂₂H₃₀ClN₄O+

SMILES:

Clc1ccc(NC(=O)NCCC[NH+]2CCN(CC2)c2cc(ccc2C)C)cc1

InChI:

InChI=1/C22H29ClN4O/c1-17-4-5-18(2)21(16-17)27-14-12-26(13-15-27)11-3-10-24-22(28)25-20-8-6-19(23)7-9-20/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8833 kcal/mol

Physical Properties
Molecular Weight: 401.962 g/mol	logS: -4.74273	SlogP: 2.87354	Reactive groups: 0

Topological Properties
Globularity: 0.0435248	Sterimol/B1: 2.38294	Sterimol/B2: 3.36526	Sterimol/B3: 4.32645
Sterimol/B4: 7.58259	Sterimol/L: 22.4168

Surface and Volume Properties
Accessible surface: 726.511	Positive charged surface: 481.606	Negative charged surface: 244.905	Volume: 409.375
Hydrophobic surface: 631.319	Hydrophilic surface: 95.192

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

search links for this molecule:

Parent related molecule:

MMs00956399
CHEMDIV-ZINC04791791