MMsINC Database Search


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MMsINC code: MMs02301928

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

OC(C([NH+]1CCCCC1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO/c21-19(17-12-6-2-7-13-17)18(16-10-4-1-5-11-16)20-14-8-3-9-15-20/h1-2,4-7,10-13,18-19,21H,3,8-9,14-15H2/p+1/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0778 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.55145	SlogP: 2.7211	Reactive groups: 0

Topological Properties
Globularity: 0.162487	Sterimol/B1: 2.46592	Sterimol/B2: 3.70998	Sterimol/B3: 3.78693
Sterimol/B4: 7.73907	Sterimol/L: 14.5031

Surface and Volume Properties
Accessible surface: 529.112	Positive charged surface: 377.656	Negative charged surface: 151.456	Volume: 307.375
Hydrophobic surface: 489.908	Hydrophilic surface: 39.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs02301927
NCID-ZINC01665779