MMsINC Database Search


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MMsINC code: MMs00105108

Type: Ionized
Formula: C₂₃H₂₅N₂O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1c2c(ccc1)cccc2)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6456 kcal/mol

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

Topological Properties
Globularity: 0.078181	Sterimol/B1: 3.31248	Sterimol/B2: 4.41548	Sterimol/B3: 5.06992
Sterimol/B4: 5.08095	Sterimol/L: 18.8347

Surface and Volume Properties
Accessible surface: 634.966	Positive charged surface: 411.849	Negative charged surface: 214.093	Volume: 364.625
Hydrophobic surface: 588.43	Hydrophilic surface: 46.536

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:

MMs00105107
ASINEX-ZINC00273099