MMsINC Database Search


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MMsINC code: MMs02649139

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OCC[NH+](Cc1ccccc1C)Cc1ccccc1

InChI:

InChI=1/C17H21NO/c1-15-7-5-6-10-17(15)14-18(11-12-19)13-16-8-3-2-4-9-16/h2-10,19H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3744 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -3.27122	SlogP: 2.10522	Reactive groups: 0

Topological Properties
Globularity: 0.261093	Sterimol/B1: 2.43825	Sterimol/B2: 3.43741	Sterimol/B3: 4.80991
Sterimol/B4: 7.00887	Sterimol/L: 13.0845

Surface and Volume Properties
Accessible surface: 495.889	Positive charged surface: 342.721	Negative charged surface: 153.168	Volume: 282.375
Hydrophobic surface: 450.244	Hydrophilic surface: 45.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02649138
PUBCHEM-ZINC00277448