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MMsINC code: MMs02817968

Type: Ionized
Formula: C₂₁H₂₃N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)-c1ccccc1)CC[NH+]1CCCC1

InChI:

InChI=1/C21H22N2O2/c24-21(25-15-14-22-12-6-7-13-22)20-16-17-8-4-5-11-19(17)23(20)18-9-2-1-3-10-18/h1-5,8-11,16H,6-7,12-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2909 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -4.35318	SlogP: 2.466	Reactive groups: 0

Topological Properties
Globularity: 0.229019	Sterimol/B1: 2.35924	Sterimol/B2: 3.33535	Sterimol/B3: 6.39181
Sterimol/B4: 7.9897	Sterimol/L: 14.993

Surface and Volume Properties
Accessible surface: 577.409	Positive charged surface: 387.799	Negative charged surface: 183.781	Volume: 343.875
Hydrophobic surface: 516.274	Hydrophilic surface: 61.135

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02817967
PUBCHEM-ZINC01654525