MMsINC Database Search


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MMsINC code: MMs02308755

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O1C(C[NH+](CC1C)CC(=O)Nc1c(cccc1C)C)C

InChI:

InChI=1/C16H24N2O2/c1-11-6-5-7-12(2)16(11)17-15(19)10-18-8-13(3)20-14(4)9-18/h5-7,13-14H,8-10H2,1-4H3,(H,17,19)/p+1/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9799 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.72731	SlogP: 0.93404	Reactive groups: 0

Topological Properties
Globularity: 0.108002	Sterimol/B1: 2.37574	Sterimol/B2: 3.70659	Sterimol/B3: 4.06114
Sterimol/B4: 7.06754	Sterimol/L: 14.9497

Surface and Volume Properties
Accessible surface: 550.591	Positive charged surface: 392.133	Negative charged surface: 158.458	Volume: 295.75
Hydrophobic surface: 465.204	Hydrophilic surface: 85.387

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

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:

MMs02308754
NCID-ZINC01672708