MMsINC Database Search


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MMsINC code: MMs00111392

Type: Ionized
Formula: C₁₅H₁₈NO+

SMILES:

O(C)c1ccccc1C[NH2+]Cc1ccccc1

InChI:

InChI=1/C15H17NO/c1-17-15-10-6-5-9-14(15)12-16-11-13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0176 kcal/mol

Physical Properties
Molecular Weight: 228.315 g/mol	logS: -2.91927	SlogP: 2.4916	Reactive groups: 0

Topological Properties
Globularity: 0.0908932	Sterimol/B1: 1.969	Sterimol/B2: 3.27142	Sterimol/B3: 3.84647
Sterimol/B4: 6.98683	Sterimol/L: 14.1983

Surface and Volume Properties
Accessible surface: 487.719	Positive charged surface: 332.813	Negative charged surface: 154.906	Volume: 250.25
Hydrophobic surface: 462.64	Hydrophilic surface: 25.079

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

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Parent related molecule:

MMs00111391
ASINEX-ZINC00293429