MMsINC Database Search


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MMsINC code: MMs00697193

Type: Neutral
Formula: C₂₅H₂₃N₂O₂+

SMILES:

O1CCn2cc([n+](c2C1)-c1ccc(OC)cc1)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H23N2O2/c1-28-23-13-11-22(12-14-23)27-24(17-26-15-16-29-18-25(26)27)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h2-14,17H,15-16,18H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.909 kcal/mol

Physical Properties
Molecular Weight: 383.471 g/mol	logS: -6.54539	SlogP: 5.1704	Reactive groups: 0

Topological Properties
Globularity: 0.0412531	Sterimol/B1: 2.51552	Sterimol/B2: 2.82186	Sterimol/B3: 4.28242
Sterimol/B4: 11.2823	Sterimol/L: 17.6867

Surface and Volume Properties
Accessible surface: 655.19	Positive charged surface: 447.283	Negative charged surface: 196.41	Volume: 381.375
Hydrophobic surface: 589.903	Hydrophilic surface: 65.287

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.