MMsINC Database Search


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MMsINC code: MMs02259816

Type: Ionized
Formula: C₁₈H₂₀NO₂+

SMILES:

O(c1ccc(cc1)C(=O)C(C[NH+](C)C)=C)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-14(13-19(2)3)18(20)15-9-11-17(12-10-15)21-16-7-5-4-6-8-16/h4-12H,1,13H2,2-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3487 kcal/mol

Physical Properties
Molecular Weight: 282.363 g/mol	logS: -3.85182	SlogP: 2.3623	Reactive groups: 1

Topological Properties
Globularity: 0.0721882	Sterimol/B1: 2.65006	Sterimol/B2: 3.87587	Sterimol/B3: 4.30237
Sterimol/B4: 5.52958	Sterimol/L: 16.8115

Surface and Volume Properties
Accessible surface: 560.944	Positive charged surface: 381.579	Negative charged surface: 179.365	Volume: 299.375
Hydrophobic surface: 469.427	Hydrophilic surface: 91.517

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:

MMs02259815
NCID-ZINC01608311