MMsINC Database Search


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MMsINC code: MMs00079226

Type: Ionized
Formula: C₂₂H₂₉N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H28N2O/c1-22(2,3)20-11-9-19(10-12-20)21(25)24-15-13-23(14-16-24)17-18-7-5-4-6-8-18/h4-12H,13-17H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8501 kcal/mol

Physical Properties
Molecular Weight: 337.487 g/mol	logS: -5.23484	SlogP: 2.7914	Reactive groups: 0

Topological Properties
Globularity: 0.071432	Sterimol/B1: 3.06386	Sterimol/B2: 3.21445	Sterimol/B3: 4.06103
Sterimol/B4: 7.79231	Sterimol/L: 17.339

Surface and Volume Properties
Accessible surface: 643.052	Positive charged surface: 449.094	Negative charged surface: 193.957	Volume: 369.375
Hydrophobic surface: 545.701	Hydrophilic surface: 97.351

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00079225
ASINEX-ZINC00126093