MMsINC Database Search


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MMsINC code: MMs02984551

Type: Neutral
Formula: C₁₆H₁₅N₂O₂+

SMILES:

O=C1N(CC[n+]2ccccc2C)C(=O)c2c1cccc2

InChI:

InChI=1/C16H15N2O2/c1-12-6-4-5-9-17(12)10-11-18-15(19)13-7-2-3-8-14(13)16(18)20/h2-9H,10-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8948 kcal/mol

Physical Properties
Molecular Weight: 267.308 g/mol	logS: -2.65394	SlogP: 1.84512	Reactive groups: 0

Topological Properties
Globularity: 0.0230257	Sterimol/B1: 2.29734	Sterimol/B2: 2.57245	Sterimol/B3: 2.9588
Sterimol/B4: 6.19808	Sterimol/L: 15.8524

Surface and Volume Properties
Accessible surface: 486.298	Positive charged surface: 295.592	Negative charged surface: 190.706	Volume: 258.25
Hydrophobic surface: 390.976	Hydrophilic surface: 95.322

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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Ions/Tautomers related molecules: no related molecules available.