MMsINC Database Search


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MMsINC code: MMs00714473

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C25H22N2O3/c1-3-30-19-13-11-17(12-14-19)24-16-22(21-9-4-5-10-23(21)27-24)25(28)26-18-7-6-8-20(15-18)29-2/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)=135.054 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.76656	SlogP: 5.5614	Reactive groups: 0

Topological Properties
Globularity: 0.0157472	Sterimol/B1: 2.61409	Sterimol/B2: 2.71458	Sterimol/B3: 3.41763
Sterimol/B4: 11.2522	Sterimol/L: 20.1187

Surface and Volume Properties
Accessible surface: 703.635	Positive charged surface: 436.567	Negative charged surface: 256.239	Volume: 390.25
Hydrophobic surface: 617.067	Hydrophilic surface: 86.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.