MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02321454

Type: Ionized
Formula: C₂₀H₂₁N₂O₂+

SMILES:

O(C(=O)c1ccc(N)cc1)c1ccc2c(cccc2)c1C[NH+](C)C

InChI:

InChI=1/C20H20N2O2/c1-22(2)13-18-17-6-4-3-5-14(17)9-12-19(18)24-20(23)15-7-10-16(21)11-8-15/h3-12H,13,21H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4899 kcal/mol

Physical Properties
Molecular Weight: 321.4 g/mol	logS: -4.94476	SlogP: 2.5521	Reactive groups: 0

Topological Properties
Globularity: 0.0924435	Sterimol/B1: 2.13294	Sterimol/B2: 3.43747	Sterimol/B3: 5.71922
Sterimol/B4: 7.65408	Sterimol/L: 16.9751

Surface and Volume Properties
Accessible surface: 587.222	Positive charged surface: 387.915	Negative charged surface: 190.17	Volume: 326.75
Hydrophobic surface: 454.132	Hydrophilic surface: 133.09

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

search links for this molecule:

Parent related molecule:

MMs02321453
NCID-ZINC01688835