MMsINC Database Search


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MMsINC code: MMs00840153

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6417 kcal/mol

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

Topological Properties
Globularity: 0.0489585	Sterimol/B1: 3.2188	Sterimol/B2: 3.52426	Sterimol/B3: 4.07108
Sterimol/B4: 4.92433	Sterimol/L: 16.4125

Surface and Volume Properties
Accessible surface: 517.95	Positive charged surface: 357.574	Negative charged surface: 160.375	Volume: 272.625
Hydrophobic surface: 491.968	Hydrophilic surface: 25.982

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:

MMs00840152
CHEMDIV-ZINC00209539