MMsINC Database Search


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MMsINC code: MMs03312797

Type: Neutral
Formula: C₂₃H₂₁ClN₃O₂+

SMILES:

Clc1ccccc1C[n+]1c2c(n(CC(=O)c3ccc(OC)cc3)c1N)cccc2

InChI:

InChI=1/C23H20ClN3O2/c1-29-18-12-10-16(11-13-18)22(28)15-27-21-9-5-4-8-20(21)26(23(27)25)14-17-6-2-3-7-19(17)24/h2-13,25H,14-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8164 kcal/mol

Physical Properties
Molecular Weight: 406.893 g/mol	logS: -6.54265	SlogP: 4.637	Reactive groups: 0

Topological Properties
Globularity: 0.0699836	Sterimol/B1: 2.39126	Sterimol/B2: 4.48106	Sterimol/B3: 4.97715
Sterimol/B4: 7.4282	Sterimol/L: 18.9242

Surface and Volume Properties
Accessible surface: 655.994	Positive charged surface: 389.141	Negative charged surface: 266.852	Volume: 381.375
Hydrophobic surface: 560.652	Hydrophilic surface: 95.342

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.