MMsINC Database Search


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MMsINC code: MMs00944338

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

Oc1ccc(cc1C[NH+]1CCN(CC1)c1ccccc1)-c1ccccc1

InChI:

InChI=1/C23H24N2O/c26-23-12-11-20(19-7-3-1-4-8-19)17-21(23)18-24-13-15-25(16-14-24)22-9-5-2-6-10-22/h1-12,17,26H,13-16,18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.287 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.16696	SlogP: 3.2307	Reactive groups: 0

Topological Properties
Globularity: 0.0480365	Sterimol/B1: 3.22064	Sterimol/B2: 3.52263	Sterimol/B3: 3.94738
Sterimol/B4: 6.46943	Sterimol/L: 19.8489

Surface and Volume Properties
Accessible surface: 639.495	Positive charged surface: 425.599	Negative charged surface: 209.299	Volume: 366
Hydrophobic surface: 584.103	Hydrophilic surface: 55.392

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00944337
CHEMDIV-ZINC04718262