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MMsINC code: MMs00382034

Type: Ionized
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-16(18-5-3-2-4-6-18)21-20(23)19-9-7-17(8-10-19)15-22-11-13-24-14-12-22/h2-10,16H,11-15H2,1H3,(H,21,23)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.947 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -3.76466	SlogP: 1.9546	Reactive groups: 0

Topological Properties
Globularity: 0.0800128	Sterimol/B1: 2.13125	Sterimol/B2: 3.4127	Sterimol/B3: 5.73102
Sterimol/B4: 6.31731	Sterimol/L: 17.7655

Surface and Volume Properties
Accessible surface: 620.386	Positive charged surface: 433.972	Negative charged surface: 186.414	Volume: 340.25
Hydrophobic surface: 532.452	Hydrophilic surface: 87.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00382033
ASINEX-ZINC04851573