MMsINC Database Search


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MMsINC code: MMs00840151

Type: Ionized
Formula: C₁₇H₂₀NO+

SMILES:

O1CCc2c(cccc2)C1C[NH2+]Cc1ccccc1

InChI:

InChI=1/C17H19NO/c1-2-6-14(7-3-1)12-18-13-17-16-9-5-4-8-15(16)10-11-19-17/h1-9,17-18H,10-13H2/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6424 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -3.1954	SlogP: 2.42587	Reactive groups: 0

Topological Properties
Globularity: 0.0489725	Sterimol/B1: 3.21725	Sterimol/B2: 3.5267	Sterimol/B3: 4.07387
Sterimol/B4: 4.92328	Sterimol/L: 16.4124

Surface and Volume Properties
Accessible surface: 523.201	Positive charged surface: 356.941	Negative charged surface: 166.26	Volume: 272.625
Hydrophobic surface: 496.935	Hydrophilic surface: 26.266

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

search links for this molecule:

Parent related molecule:

MMs00840150
CHEMDIV-ZINC00209535