MMsINC Database Search


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MMsINC code: MMs02250553

Type: Ionized
Formula: C₂₁H₂₆N₃O+

SMILES:

Oc1ccc(Nc2c3cc(ccc3ncc2)C)cc1C[NH+](CC)CC

InChI:

InChI=1/C21H25N3O/c1-4-24(5-2)14-16-13-17(7-9-21(16)25)23-20-10-11-22-19-8-6-15(3)12-18(19)20/h6-13,25H,4-5,14H2,1-3H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4988 kcal/mol

Physical Properties
Molecular Weight: 336.459 g/mol	logS: -4.20719	SlogP: 3.68352	Reactive groups: 0

Topological Properties
Globularity: 0.0401743	Sterimol/B1: 3.32564	Sterimol/B2: 3.524	Sterimol/B3: 5.2153
Sterimol/B4: 5.61636	Sterimol/L: 18.3358

Surface and Volume Properties
Accessible surface: 630.267	Positive charged surface: 445.239	Negative charged surface: 180.216	Volume: 354.875
Hydrophobic surface: 516.19	Hydrophilic surface: 114.077

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02250552
NCID-ZINC01596600