MMsINC Database Search


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MMsINC code: MMs00397187

Type: Ionized
Formula: C₁₂H₁₇N₂O₂+

SMILES:

O(CC(=O)N1CC[NH2+]CC1)c1ccccc1

InChI:

InChI=1/C12H16N2O2/c15-12(14-8-6-13-7-9-14)10-16-11-4-2-1-3-5-11/h1-5,13H,6-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5244 kcal/mol

Physical Properties
Molecular Weight: 221.28 g/mol	logS: -1.39323	SlogP: -0.529	Reactive groups: 0

Topological Properties
Globularity: 0.0369379	Sterimol/B1: 2.85717	Sterimol/B2: 3.30015	Sterimol/B3: 3.41962
Sterimol/B4: 4.7349	Sterimol/L: 14.5974

Surface and Volume Properties
Accessible surface: 457.795	Positive charged surface: 339.47	Negative charged surface: 118.325	Volume: 226.75
Hydrophobic surface: 355.567	Hydrophilic surface: 102.228

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00397186
ASINEX-ZINC04894005