MMsINC Database Search


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MMsINC code: MMs02201202

Type: Neutral
Formula: C₂₁H₁₉N₂O₂+

SMILES:

O=C(C[n+]1cc(ccc1)C)c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C21H18N2O2/c1-16-6-5-13-23(14-16)15-20(24)17-9-11-19(12-10-17)22-21(25)18-7-3-2-4-8-18/h2-14H,15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.506 kcal/mol

Physical Properties
Molecular Weight: 331.395 g/mol	logS: -4.22607	SlogP: 3.68412	Reactive groups: 0

Topological Properties
Globularity: 0.0295265	Sterimol/B1: 2.24821	Sterimol/B2: 2.37379	Sterimol/B3: 4.56711
Sterimol/B4: 5.40335	Sterimol/L: 20.5616

Surface and Volume Properties
Accessible surface: 612.208	Positive charged surface: 363.985	Negative charged surface: 248.223	Volume: 331.5
Hydrophobic surface: 522.721	Hydrophilic surface: 89.487

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.