MMsINC Database Search


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MMsINC code: MMs00350106

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O(CCC[NH2+]C(c1ccccc1)c1ncccc1)C

InChI:

InChI=1/C16H20N2O/c1-19-13-7-12-18-16(14-8-3-2-4-9-14)15-10-5-6-11-17-15/h2-6,8-11,16,18H,7,12-13H2,1H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5673 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.10808	SlogP: 1.8664	Reactive groups: 0

Topological Properties
Globularity: 0.0926086	Sterimol/B1: 3.77601	Sterimol/B2: 3.79332	Sterimol/B3: 5.07818
Sterimol/B4: 6.95948	Sterimol/L: 15.4422

Surface and Volume Properties
Accessible surface: 541.158	Positive charged surface: 406.315	Negative charged surface: 134.842	Volume: 280.875
Hydrophobic surface: 512.194	Hydrophilic surface: 28.964

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

search links for this molecule:

Parent related molecule:

MMs00350105
ASINEX-ZINC04537806