MMsINC Database Search


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MMsINC code: MMs02476730

Type: Ionized
Formula: C₂₁H₂₇ClN₃O+

SMILES:

ClCC[NH+](CCCNc1c2cc(OC)ccc2nc2c1cccc2)CC

InChI:

InChI=1/C21H26ClN3O/c1-3-25(14-11-22)13-6-12-23-21-17-7-4-5-8-19(17)24-20-10-9-16(26-2)15-18(20)21/h4-5,7-10,15H,3,6,11-14H2,1-2H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7515 kcal/mol

Physical Properties
Molecular Weight: 372.92 g/mol	logS: -4.8347	SlogP: 3.3422	Reactive groups: 1

Topological Properties
Globularity: 0.0784532	Sterimol/B1: 2.22695	Sterimol/B2: 6.56221	Sterimol/B3: 7.0007
Sterimol/B4: 7.88604	Sterimol/L: 15.5627

Surface and Volume Properties
Accessible surface: 689.596	Positive charged surface: 451.22	Negative charged surface: 228.356	Volume: 378.375
Hydrophobic surface: 528.69	Hydrophilic surface: 160.906

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02476729
NCID-ZINC05573359