MMsINC Database Search


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MMsINC code: MMs00335653

Type: Ionized
Formula: C₂₂H₂₄NO+

SMILES:

Oc1ccccc1C[NH+](Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C22H23NO/c24-22-14-8-7-13-21(22)18-23(17-20-11-5-2-6-12-20)16-15-19-9-3-1-4-10-19/h1-14,24H,15-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0927 kcal/mol

Physical Properties
Molecular Weight: 318.44 g/mol	logS: -4.46726	SlogP: 3.75277	Reactive groups: 0

Topological Properties
Globularity: 0.0689444	Sterimol/B1: 2.67159	Sterimol/B2: 4.23212	Sterimol/B3: 4.41515
Sterimol/B4: 7.5795	Sterimol/L: 16.3712

Surface and Volume Properties
Accessible surface: 592.747	Positive charged surface: 360.557	Negative charged surface: 232.191	Volume: 346.25
Hydrophobic surface: 556.268	Hydrophilic surface: 36.479

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:

MMs00335652
ASINEX-ZINC04434923