MMsINC Database Search


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MMsINC code: MMs00600395

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

O(C)c1ccc(cc1)C[NH+](Cc1ccccc1)CC

InChI:

InChI=1/C17H21NO/c1-3-18(13-15-7-5-4-6-8-15)14-16-9-11-17(19-2)12-10-16/h4-12H,3,13-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5778 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.37743	SlogP: 2.833	Reactive groups: 0

Topological Properties
Globularity: 0.162095	Sterimol/B1: 2.11122	Sterimol/B2: 2.1721	Sterimol/B3: 5.91032
Sterimol/B4: 8.03334	Sterimol/L: 14.8404

Surface and Volume Properties
Accessible surface: 525.704	Positive charged surface: 366.47	Negative charged surface: 159.234	Volume: 284.75
Hydrophobic surface: 482.263	Hydrophilic surface: 43.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Parent related molecule:

MMs00600394
CHEMBRIDGE-ZINC00278358