MMsINC Database Search


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MMsINC code: MMs00838299

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O(C)c1ccc(cc1)C[NH+](CCc1ncccc1)C

InChI:

InChI=1/C16H20N2O/c1-18(12-10-15-5-3-4-11-17-15)13-14-6-8-16(19-2)9-7-14/h3-9,11H,10,12-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4964 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.00647	SlogP: 1.61397	Reactive groups: 0

Topological Properties
Globularity: 0.0573515	Sterimol/B1: 2.14431	Sterimol/B2: 3.05664	Sterimol/B3: 4.46189
Sterimol/B4: 5.11101	Sterimol/L: 18.636

Surface and Volume Properties
Accessible surface: 540.053	Positive charged surface: 415.874	Negative charged surface: 124.179	Volume: 278.625
Hydrophobic surface: 494.443	Hydrophilic surface: 45.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00838298
CHEMDIV-ZINC00200543