MMsINC Database Search


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MMsINC code: MMs03882935

Type: Neutral
Formula: C₁₆H₂₃N₂O₂+

SMILES:

O(CC(O)C[n+]1c2c([nH]c1)cccc2)C1CCCCC1

InChI:

InChI=1/C16H22N2O2/c19-13(11-20-14-6-2-1-3-7-14)10-18-12-17-15-8-4-5-9-16(15)18/h4-5,8-9,12-14,19H,1-3,6-7,10-11H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2181 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -3.08544	SlogP: 2.432	Reactive groups: 0

Topological Properties
Globularity: 0.0441567	Sterimol/B1: 2.8241	Sterimol/B2: 3.16984	Sterimol/B3: 3.94056
Sterimol/B4: 6.1295	Sterimol/L: 16.7968

Surface and Volume Properties
Accessible surface: 540.602	Positive charged surface: 414.93	Negative charged surface: 125.671	Volume: 283.125
Hydrophobic surface: 435.915	Hydrophilic surface: 104.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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

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Ions/Tautomers related molecules: no related molecules available.