MMsINC Database Search


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MMsINC code: MMs02306712

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

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

InChI:

InChI=1/C17H21NO/c1-18(2)13-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-17,19H,13H2,1-2H3/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6872 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -2.73333	SlogP: 1.7438	Reactive groups: 0

Topological Properties
Globularity: 0.228633	Sterimol/B1: 2.06453	Sterimol/B2: 2.9831	Sterimol/B3: 5.69502
Sterimol/B4: 6.70172	Sterimol/L: 13.8894

Surface and Volume Properties
Accessible surface: 516.897	Positive charged surface: 362.873	Negative charged surface: 154.024	Volume: 284.375
Hydrophobic surface: 440.422	Hydrophilic surface: 76.475

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:

MMs02306711
NCID-ZINC01670707