MMsINC Database Search


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MMsINC code: MMs02226844

Type: Ionized
Formula: C₁₈H₂₈NO₂+

SMILES:

Oc1cc(ccc1)\C=C\C(=O)C(CCCCC)C[NH+](C)C

InChI:

InChI=1/C18H27NO2/c1-4-5-6-9-16(14-19(2)3)18(21)12-11-15-8-7-10-17(20)13-15/h7-8,10-13,16,20H,4-6,9,14H2,1-3H3/p+1/b12-11+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0091 kcal/mol

Physical Properties
Molecular Weight: 290.427 g/mol	logS: -3.85173	SlogP: 2.3155	Reactive groups: 1

Topological Properties
Globularity: 0.0480704	Sterimol/B1: 2.23249	Sterimol/B2: 3.25347	Sterimol/B3: 3.4507
Sterimol/B4: 10.9515	Sterimol/L: 16.9491

Surface and Volume Properties
Accessible surface: 615.038	Positive charged surface: 460.974	Negative charged surface: 154.065	Volume: 323.5
Hydrophobic surface: 480.445	Hydrophilic surface: 134.593

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

search links for this molecule:

Parent related molecule:

MMs02226843
NCID-ZINC01565250