MMsINC Database Search


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MMsINC code: MMs02751674

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O(C)c1ccc(NC(=O)c2cc(nc3c2cc(cc3)CC)-c2ccccc2)cc1

InChI:

InChI=1/C25H22N2O2/c1-3-17-9-14-23-21(15-17)22(16-24(27-23)18-7-5-4-6-8-18)25(28)26-19-10-12-20(29-2)13-11-19/h4-16H,3H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.247 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -7.37811	SlogP: 5.72507	Reactive groups: 0

Topological Properties
Globularity: 0.0206427	Sterimol/B1: 2.05129	Sterimol/B2: 2.49535	Sterimol/B3: 3.55927
Sterimol/B4: 13.1377	Sterimol/L: 18.2466

Surface and Volume Properties
Accessible surface: 692.84	Positive charged surface: 413.383	Negative charged surface: 266.481	Volume: 381
Hydrophobic surface: 609.036	Hydrophilic surface: 83.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.