MMsINC Database Search


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MMsINC code: MMs02303287

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

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

InChI:

InChI=1/C17H21NO/c1-14(13-19)18-17(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11,14,17-19H,12-13H2,1H3/p+1/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7314 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.05503	SlogP: 2.01007	Reactive groups: 0

Topological Properties
Globularity: 0.218453	Sterimol/B1: 2.3765	Sterimol/B2: 3.56297	Sterimol/B3: 5.25386
Sterimol/B4: 6.15427	Sterimol/L: 14.3432

Surface and Volume Properties
Accessible surface: 516.923	Positive charged surface: 342.103	Negative charged surface: 174.82	Volume: 283.75
Hydrophobic surface: 456.849	Hydrophilic surface: 60.074

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:

MMs02303286
NCID-ZINC01667125