MMsINC Database Search


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MMsINC code: MMs03244885

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

[O-]C(C[n+]1ccc(cc1)-c1ccccc1)C[n+]1ccc(N(C)C)cc1

InChI:

InChI=1/C21H24N3O/c1-22(2)20-10-14-24(15-11-20)17-21(25)16-23-12-8-19(9-13-23)18-6-4-3-5-7-18/h3-15,21H,16-17H2,1-2H3/q+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2851 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -2.62495	SlogP: 3.0267	Reactive groups: 0

Topological Properties
Globularity: 0.065334	Sterimol/B1: 2.60668	Sterimol/B2: 3.04213	Sterimol/B3: 4.80766
Sterimol/B4: 6.41434	Sterimol/L: 19.6312

Surface and Volume Properties
Accessible surface: 649.488	Positive charged surface: 484.844	Negative charged surface: 159.827	Volume: 354.5
Hydrophobic surface: 567.157	Hydrophilic surface: 82.331

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 3
Chiral centers: 1

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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Parent related molecule:

MMs03244884
PUBCHEM-ZINC05342470