MMsINC Database Search


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MMsINC code: MMs02303379

Type: Neutral
Formula: C₁₇H₁₆NO₂+

SMILES:

o1c2c([n+](CC(=O)c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C17H16NO2/c1-12-7-9-14(10-8-12)16(19)11-18-13(2)20-17-6-4-3-5-15(17)18/h3-10H,11H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7385 kcal/mol

Physical Properties
Molecular Weight: 266.32 g/mol	logS: -4.44997	SlogP: 3.48644	Reactive groups: 0

Topological Properties
Globularity: 0.0729025	Sterimol/B1: 3.42527	Sterimol/B2: 4.02702	Sterimol/B3: 4.38393
Sterimol/B4: 5.86847	Sterimol/L: 15.5605

Surface and Volume Properties
Accessible surface: 514.959	Positive charged surface: 297.584	Negative charged surface: 217.374	Volume: 268.25
Hydrophobic surface: 463.151	Hydrophilic surface: 51.808

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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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Ions/Tautomers related molecules: no related molecules available.