MMsINC Database Search


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MMsINC code: MMs02156594

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)c1cc(n(c1C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H22N2O/c1-18-13-15-21(16-14-18)26-25(28)23-17-24(20-9-5-3-6-10-20)27(19(23)2)22-11-7-4-8-12-22/h3-17H,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.878 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -6.69845	SlogP: 6.01344	Reactive groups: 0

Topological Properties
Globularity: 0.0311601	Sterimol/B1: 3.04272	Sterimol/B2: 3.76715	Sterimol/B3: 4.78525
Sterimol/B4: 6.68877	Sterimol/L: 18.1416

Surface and Volume Properties
Accessible surface: 658.763	Positive charged surface: 371.27	Negative charged surface: 287.493	Volume: 376
Hydrophobic surface: 618.837	Hydrophilic surface: 39.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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: 1

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Ions/Tautomers related molecules: no related molecules available.