MMsINC Database Search


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MMsINC code: MMs00973622

Type: Ionized
Formula: C₁₄H₁₇N₂O₂+

SMILES:

O1CC[NH+](CC1)CC(=O)c1cc2[nH]ccc2cc1

InChI:

InChI=1/C14H16N2O2/c17-14(10-16-5-7-18-8-6-16)12-2-1-11-3-4-15-13(11)9-12/h1-4,9,15H,5-8,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.63 kcal/mol

Physical Properties
Molecular Weight: 245.302 g/mol	logS: -2.14467	SlogP: 0.2657	Reactive groups: 0

Topological Properties
Globularity: 0.0452744	Sterimol/B1: 2.47724	Sterimol/B2: 2.99175	Sterimol/B3: 3.35939
Sterimol/B4: 5.34173	Sterimol/L: 15.6091

Surface and Volume Properties
Accessible surface: 473.562	Positive charged surface: 332.896	Negative charged surface: 135.454	Volume: 246.25
Hydrophobic surface: 362.275	Hydrophilic surface: 111.287

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00973621
CHEMDIV-ZINC04959033