MMsINC Database Search


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MMsINC code: MMs00210159

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(OC)cc1

InChI:

InChI=1/C25H22N2O3/c1-3-30-20-12-8-17(9-13-20)24-16-22(21-6-4-5-7-23(21)27-24)25(28)26-18-10-14-19(29-2)15-11-18/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)=136.326 kcal/mol

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

Topological Properties
Globularity: 0.0129023	Sterimol/B1: 2.57226	Sterimol/B2: 2.77347	Sterimol/B3: 3.22626
Sterimol/B4: 11.5586	Sterimol/L: 20.2293

Surface and Volume Properties
Accessible surface: 702.291	Positive charged surface: 436.627	Negative charged surface: 254.835	Volume: 389
Hydrophobic surface: 615.632	Hydrophilic surface: 86.659

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.