MMsINC Database Search


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MMsINC code: MMs00105094

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1cc2c(cc1)cccc2)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6576 kcal/mol

Physical Properties
Molecular Weight: 345.466 g/mol	logS: -5.15461	SlogP: 2.57597	Reactive groups: 0

Topological Properties
Globularity: 0.0662719	Sterimol/B1: 3.4605	Sterimol/B2: 3.92441	Sterimol/B3: 4.05139
Sterimol/B4: 5.39957	Sterimol/L: 20.5706

Surface and Volume Properties
Accessible surface: 639.959	Positive charged surface: 418.818	Negative charged surface: 211.208	Volume: 364.375
Hydrophobic surface: 590.691	Hydrophilic surface: 49.268

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

search links for this molecule:

Parent related molecule:

MMs00105093
ASINEX-ZINC00273087