MMsINC Database Search


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MMsINC code: MMs00801976

Type: Ionized
Formula: C₁₈H₂₈NO₃+

SMILES:

O(CCOCC[NH+](CC=C)CC=C)c1ccccc1OCC

InChI:

InChI=1/C18H27NO3/c1-4-11-19(12-5-2)13-14-20-15-16-22-18-10-8-7-9-17(18)21-6-3/h4-5,7-10H,1-2,6,11-16H2,3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9384 kcal/mol

Physical Properties
Molecular Weight: 306.426 g/mol	logS: -2.82145	SlogP: 1.7376	Reactive groups: 0

Topological Properties
Globularity: 0.130007	Sterimol/B1: 2.04885	Sterimol/B2: 4.17469	Sterimol/B3: 5.08286
Sterimol/B4: 8.9036	Sterimol/L: 15.1507

Surface and Volume Properties
Accessible surface: 644.11	Positive charged surface: 479.428	Negative charged surface: 164.681	Volume: 338.125
Hydrophobic surface: 526.459	Hydrophilic surface: 117.651

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00801975
CHEMBRIDGE-ZINC04845548