MMsINC Database Search


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MMsINC code: MMs00507554

Type: Neutral
Formula: C₂₅H₂₂N₂O₂

SMILES:

O=C(N\C(=C\c1ccccc1)\C(=O)N1CCc2c(C1)cccc2)c1ccccc1

InChI:

InChI=1/C25H22N2O2/c28-24(21-12-5-2-6-13-21)26-23(17-19-9-3-1-4-10-19)25(29)27-16-15-20-11-7-8-14-22(20)18-27/h1-14,17H,15-16,18H2,(H,26,28)/b23-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.884 kcal/mol

Physical Properties
Molecular Weight: 382.463 g/mol	logS: -5.88863	SlogP: 4.30877	Reactive groups: 0

Topological Properties
Globularity: 0.208989	Sterimol/B1: 2.13847	Sterimol/B2: 4.22405	Sterimol/B3: 4.94729
Sterimol/B4: 9.88381	Sterimol/L: 16.4161

Surface and Volume Properties
Accessible surface: 644.895	Positive charged surface: 370.456	Negative charged surface: 274.439	Volume: 378.125
Hydrophobic surface: 605.604	Hydrophilic surface: 39.291

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.