MMsINC Database Search


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MMsINC code: MMs00819999

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

O(c1cc(OCC[NH+](CC=C)CC=C)ccc1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-3-13-21(14-4-2)15-16-22-19-11-8-12-20(17-19)23-18-9-6-5-7-10-18/h3-12,17H,1-2,13-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9832 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -4.08393	SlogP: 3.1146	Reactive groups: 0

Topological Properties
Globularity: 0.0861069	Sterimol/B1: 2.11931	Sterimol/B2: 3.07822	Sterimol/B3: 4.79197
Sterimol/B4: 9.84179	Sterimol/L: 15.2276

Surface and Volume Properties
Accessible surface: 626.734	Positive charged surface: 407.023	Negative charged surface: 219.711	Volume: 339.375
Hydrophobic surface: 531.115	Hydrophilic surface: 95.619

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:

MMs00819998
CHEMBRIDGE-ZINC04986351