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MMsINC code: MMs02844776

Type: Ionized
Formula: C₁₆H₂₀NO+

SMILES:

OC(C([NH2+]Cc1ccccc1)C)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3874 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -2.99356	SlogP: 2.234	Reactive groups: 0

Topological Properties
Globularity: 0.0691393	Sterimol/B1: 2.38809	Sterimol/B2: 2.487	Sterimol/B3: 5.04729
Sterimol/B4: 5.06622	Sterimol/L: 16.5465

Surface and Volume Properties
Accessible surface: 509.181	Positive charged surface: 318.796	Negative charged surface: 190.385	Volume: 266
Hydrophobic surface: 441.608	Hydrophilic surface: 67.573

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:

MMs02844775
PUBCHEM-ZINC02003165