MMsINC Database Search


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MMsINC code: MMs02415596

Type: Ionized
Formula: C₁₇H₂₀NO+

SMILES:

o1c2c(cc(cc2)CCC[NH+](C)C)c2c1cccc2

InChI:

InChI=1/C17H19NO/c1-18(2)11-5-6-13-9-10-17-15(12-13)14-7-3-4-8-16(14)19-17/h3-4,7-10,12H,5-6,11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2397 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -4.78719	SlogP: 2.66307	Reactive groups: 0

Topological Properties
Globularity: 0.0458297	Sterimol/B1: 2.24283	Sterimol/B2: 2.79524	Sterimol/B3: 4.51021
Sterimol/B4: 6.84621	Sterimol/L: 16.784

Surface and Volume Properties
Accessible surface: 522.418	Positive charged surface: 373.316	Negative charged surface: 138.71	Volume: 274.125
Hydrophobic surface: 453.779	Hydrophilic surface: 68.639

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

search links for this molecule:

Parent related molecule:

MMs02415595
NCID-ZINC04914053