MMsINC Database Search


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MMsINC code: MMs02548225

Type: Ionized
Formula: C₁₄H₂₁N₂O₂+

SMILES:

O(Cc1ccccc1)C(=O)N1CC(CCC1)C[NH3+]

InChI:

InChI=1/C14H20N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,15H2/p+1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4472 kcal/mol

Physical Properties
Molecular Weight: 249.334 g/mol	logS: -1.79752	SlogP: 1.5435	Reactive groups: 0

Topological Properties
Globularity: 0.0603963	Sterimol/B1: 2.97803	Sterimol/B2: 3.79161	Sterimol/B3: 3.93405
Sterimol/B4: 4.71392	Sterimol/L: 15.7438

Surface and Volume Properties
Accessible surface: 514.943	Positive charged surface: 390.111	Negative charged surface: 124.832	Volume: 261.375
Hydrophobic surface: 396.336	Hydrophilic surface: 118.607

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

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:

MMs02548224
OAKWOOD-ZINC04240474