MMsINC Database Search


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MMsINC code: MMs00726595

Type: Neutral
Formula: C₂₄H₁₉N₂O₂+

SMILES:

O=C(C[n+]1c2c(cccc2)c(NC(=O)c2ccccc2)cc1)c1ccccc1

InChI:

InChI=1/C24H18N2O2/c27-23(18-9-3-1-4-10-18)17-26-16-15-21(20-13-7-8-14-22(20)26)25-24(28)19-11-5-2-6-12-19/h1-16H,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.091 kcal/mol

Physical Properties
Molecular Weight: 367.428 g/mol	logS: -5.91228	SlogP: 4.5289	Reactive groups: 0

Topological Properties
Globularity: 0.0390232	Sterimol/B1: 3.35832	Sterimol/B2: 3.5827	Sterimol/B3: 3.62645
Sterimol/B4: 6.61353	Sterimol/L: 20.6468

Surface and Volume Properties
Accessible surface: 646.069	Positive charged surface: 345.849	Negative charged surface: 294.243	Volume: 359.25
Hydrophobic surface: 566.919	Hydrophilic surface: 79.15

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.