MMsINC Database Search


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MMsINC code: MMs01437912

Type: Ionized
Formula: C₂₂H₂₃N₂O+

SMILES:

O=C(C[NH+]1CCC(=CC1)c1ccccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C22H22N2O/c1-16-22(19-9-5-6-10-20(19)23-16)21(25)15-24-13-11-18(12-14-24)17-7-3-2-4-8-17/h2-11,23H,12-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4175 kcal/mol

Physical Properties
Molecular Weight: 331.439 g/mol	logS: -4.48065	SlogP: 3.03122	Reactive groups: 0

Topological Properties
Globularity: 0.0508377	Sterimol/B1: 2.15707	Sterimol/B2: 3.28707	Sterimol/B3: 4.0179
Sterimol/B4: 8.453	Sterimol/L: 19.1694

Surface and Volume Properties
Accessible surface: 612.64	Positive charged surface: 391.295	Negative charged surface: 216.481	Volume: 346.5
Hydrophobic surface: 536.477	Hydrophilic surface: 76.163

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:

MMs01437911
ENAMINE-ZINC03431486