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MMsINC code: MMs02628137

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CC)c1ccccc1C(=O)N1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-2-24-19-11-7-6-10-18(19)20(23)22-14-12-21(13-15-22)16-17-8-4-3-5-9-17/h3-11H,2,12-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6965 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.59285	SlogP: 1.8926	Reactive groups: 0

Topological Properties
Globularity: 0.0909254	Sterimol/B1: 2.54331	Sterimol/B2: 3.89083	Sterimol/B3: 4.19927
Sterimol/B4: 7.92743	Sterimol/L: 17.2854

Surface and Volume Properties
Accessible surface: 590.326	Positive charged surface: 402.215	Negative charged surface: 188.112	Volume: 342.25
Hydrophobic surface: 518.885	Hydrophilic surface: 71.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02628136
PUBCHEM-ZINC00035568