MMsINC Database Search


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MMsINC code: MMs02199820

Type: Neutral
Formula: C₂₃H₂₃N₂O₂+

SMILES:

O=C(C[n+]1cc(NC(=O)c2ccccc2)ccc1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C23H22N2O2/c1-16-12-17(2)22(18(3)13-16)21(26)15-25-11-7-10-20(14-25)24-23(27)19-8-5-4-6-9-19/h4-14H,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.938 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -5.48736	SlogP: 4.30096	Reactive groups: 0

Topological Properties
Globularity: 0.0165039	Sterimol/B1: 2.82927	Sterimol/B2: 2.94189	Sterimol/B3: 3.40396
Sterimol/B4: 7.78837	Sterimol/L: 19.9854

Surface and Volume Properties
Accessible surface: 646.659	Positive charged surface: 390.463	Negative charged surface: 256.196	Volume: 363.75
Hydrophobic surface: 559.46	Hydrophilic surface: 87.199

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.