MMsINC Database Search


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MMsINC code: MMs00306750

Type: Neutral
Formula: C₁₅H₁₅N₂O₂+

SMILES:

O=C(C)c1ccc(NC(=O)C[n+]2ccccc2)cc1

InChI:

InChI=1/C15H14N2O2/c1-12(18)13-5-7-14(8-6-13)16-15(19)11-17-9-3-2-4-10-17/h2-10H,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6156 kcal/mol

Physical Properties
Molecular Weight: 255.297 g/mol	logS: -2.30506	SlogP: 2.0818	Reactive groups: 0

Topological Properties
Globularity: 0.0549539	Sterimol/B1: 3.46939	Sterimol/B2: 3.76012	Sterimol/B3: 4.01447
Sterimol/B4: 4.41241	Sterimol/L: 16.3651

Surface and Volume Properties
Accessible surface: 505.72	Positive charged surface: 319.254	Negative charged surface: 186.466	Volume: 251.125
Hydrophobic surface: 391.955	Hydrophilic surface: 113.765

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

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Ions/Tautomers related molecules: no related molecules available.