MMsINC Database Search


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MMsINC code: MMs03506758

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)CC([NH3+])C

InChI:

InChI=1/C16H19NO/c1-13(17)11-14-7-9-16(10-8-14)18-12-15-5-3-2-4-6-15/h2-10,13H,11-12,17H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0601 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -3.23237	SlogP: 2.70487	Reactive groups: 0

Topological Properties
Globularity: 0.0538585	Sterimol/B1: 3.34501	Sterimol/B2: 3.50529	Sterimol/B3: 3.50835
Sterimol/B4: 3.86152	Sterimol/L: 17.3182

Surface and Volume Properties
Accessible surface: 526.251	Positive charged surface: 348.204	Negative charged surface: 178.047	Volume: 264.625
Hydrophobic surface: 444.718	Hydrophilic surface: 81.533

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs03506757
PUBCHEM-ZINC06036822