MMsINC Database Search


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MMsINC code: MMs01263487

Type: Ionized
Formula: C₁₆H₂₇N₂O₂+

SMILES:

O(CC([NH2+]CC(=O)NC(CCc1ccccc1)C)C)C

InChI:

InChI=1/C16H26N2O2/c1-13(9-10-15-7-5-4-6-8-15)18-16(19)11-17-14(2)12-20-3/h4-8,13-14,17H,9-12H2,1-3H3,(H,18,19)/p+1/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3038 kcal/mol

Physical Properties
Molecular Weight: 279.404 g/mol	logS: -2.33386	SlogP: 0.72217	Reactive groups: 0

Topological Properties
Globularity: 0.0926369	Sterimol/B1: 2.1015	Sterimol/B2: 3.97162	Sterimol/B3: 4.34861
Sterimol/B4: 8.31152	Sterimol/L: 17.3212

Surface and Volume Properties
Accessible surface: 607.79	Positive charged surface: 455.045	Negative charged surface: 152.745	Volume: 309.25
Hydrophobic surface: 513.457	Hydrophilic surface: 94.333

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

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Parent related molecule:

MMs01263486
ENAMINE-ZINC02632890