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MMsINC code: MMs01452761

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

O(CCC(=O)NCC([NH+](C)C)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C20H26N2O2/c1-16-8-7-11-18(14-16)24-13-12-20(23)21-15-19(22(2)3)17-9-5-4-6-10-17/h4-11,14,19H,12-13,15H2,1-3H3,(H,21,23)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3752 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -3.60507	SlogP: 1.86142	Reactive groups: 0

Topological Properties
Globularity: 0.0455371	Sterimol/B1: 3.15241	Sterimol/B2: 3.51028	Sterimol/B3: 4.33623
Sterimol/B4: 5.29985	Sterimol/L: 20.6162

Surface and Volume Properties
Accessible surface: 642.073	Positive charged surface: 460.239	Negative charged surface: 181.834	Volume: 352.375
Hydrophobic surface: 569.279	Hydrophilic surface: 72.794

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:

MMs01452760
ENAMINE-ZINC03454034