MMsINC Database Search


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MMsINC code: MMs02535338

Type: Ionized
Formula: C₁₆H₂₃N₂O₂+

SMILES:

OC1(CC[NH+](CC1)CC(=O)NCC=C)c1ccccc1

InChI:

InChI=1/C16H22N2O2/c1-2-10-17-15(19)13-18-11-8-16(20,9-12-18)14-6-4-3-5-7-14/h2-7,20H,1,8-13H2,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2776 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -2.25058	SlogP: 0.1666	Reactive groups: 0

Topological Properties
Globularity: 0.059902	Sterimol/B1: 3.29191	Sterimol/B2: 3.55884	Sterimol/B3: 4.03996
Sterimol/B4: 4.5609	Sterimol/L: 18.7595

Surface and Volume Properties
Accessible surface: 554.658	Positive charged surface: 385.432	Negative charged surface: 169.226	Volume: 290.875
Hydrophobic surface: 405.569	Hydrophilic surface: 149.089

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02535337
NIH-ZINC04399989