MMsINC Database Search


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MMsINC code: MMs00669554

Type: Neutral
Formula: C₂₅H₂₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1cc(nc2c1cccc2)-c1cc(ccc1)C

InChI:

InChI=1/C25H22N2O/c1-17-9-8-12-20(15-17)24-16-22(21-13-6-7-14-23(21)27-24)25(28)26-18(2)19-10-4-3-5-11-19/h3-16,18H,1-2H3,(H,26,28)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.158 kcal/mol

Physical Properties
Molecular Weight: 366.464 g/mol	logS: -7.08376	SlogP: 5.79672	Reactive groups: 0

Topological Properties
Globularity: 0.0389972	Sterimol/B1: 3.21979	Sterimol/B2: 3.43279	Sterimol/B3: 4.01038
Sterimol/B4: 10.2349	Sterimol/L: 16.4823

Surface and Volume Properties
Accessible surface: 659.628	Positive charged surface: 358.33	Negative charged surface: 291.127	Volume: 374
Hydrophobic surface: 598.32	Hydrophilic surface: 61.308

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.