MMsINC Database Search


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MMsINC code: MMs01336118

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

o1cccc1-c1nc2c(cccc2)c(c1)C(OCC(=O)Nc1c(cccc1C)CC)=O

InChI:

InChI=1/C25H22N2O4/c1-3-17-9-6-8-16(2)24(17)27-23(28)15-31-25(29)19-14-21(22-12-7-13-30-22)26-20-11-5-4-10-18(19)20/h4-14H,3,15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.844 kcal/mol

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -7.15037	SlogP: 5.16109	Reactive groups: 0

Topological Properties
Globularity: 0.0556394	Sterimol/B1: 2.0886	Sterimol/B2: 4.63428	Sterimol/B3: 6.60419
Sterimol/B4: 8.63258	Sterimol/L: 17.8145

Surface and Volume Properties
Accessible surface: 713.256	Positive charged surface: 402.585	Negative charged surface: 305.773	Volume: 398
Hydrophobic surface: 609.79	Hydrophilic surface: 103.466

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.