MMsINC Database Search


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MMsINC code: MMs02219044

Type: Tautomer
Formula: C₁₉H₂₈ClN₃

SMILES:

Clc1cc2nccc(NCCCCCCN(CC)CC)c2cc1

InChI:

InChI=1/C19H28ClN3/c1-3-23(4-2)14-8-6-5-7-12-21-18-11-13-22-19-15-16(20)9-10-17(18)19/h9-11,13,15H,3-8,12,14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6178 kcal/mol

Physical Properties
Molecular Weight: 333.907 g/mol	logS: -3.86356	SlogP: 5.2023	Reactive groups: 0

Topological Properties
Globularity: 0.0240346	Sterimol/B1: 2.33481	Sterimol/B2: 2.78335	Sterimol/B3: 4.84757
Sterimol/B4: 6.87032	Sterimol/L: 20.9626

Surface and Volume Properties
Accessible surface: 656.154	Positive charged surface: 448.185	Negative charged surface: 202.768	Volume: 348.25
Hydrophobic surface: 579.6	Hydrophilic surface: 76.554

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

search links for this molecule:

Parent related molecule:

MMs02219043
NCID-ZINC01555296