MMsINC Database Search


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MMsINC code: MMs00075029

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+]1CCCCC1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6626 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.52607	SlogP: 2.08402	Reactive groups: 0

Topological Properties
Globularity: 0.102798	Sterimol/B1: 2.2177	Sterimol/B2: 3.51739	Sterimol/B3: 3.73395
Sterimol/B4: 7.05425	Sterimol/L: 14.5753

Surface and Volume Properties
Accessible surface: 490.498	Positive charged surface: 353.914	Negative charged surface: 131.836	Volume: 270.25
Hydrophobic surface: 431.401	Hydrophilic surface: 59.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00075028
ASINEX-ZINC00101507