MMsINC Database Search


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MMsINC code: MMs03709187

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1ccccc1\N=C\C=1c2c(cccc2)C(=O)N(C=1O)c1cc(C)c(cc1)C

InChI:

InChI=1/C25H22N2O3/c1-16-12-13-18(14-17(16)2)27-24(28)20-9-5-4-8-19(20)21(25(27)29)15-26-22-10-6-7-11-23(22)30-3/h4-15,29H,1-3H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.404 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.56613	SlogP: 5.60154	Reactive groups: 0

Topological Properties
Globularity: 0.0587818	Sterimol/B1: 3.4065	Sterimol/B2: 4.41763	Sterimol/B3: 4.48434
Sterimol/B4: 8.28636	Sterimol/L: 18.1367

Surface and Volume Properties
Accessible surface: 672.309	Positive charged surface: 417.56	Negative charged surface: 254.75	Volume: 387.5
Hydrophobic surface: 601.938	Hydrophilic surface: 70.371

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.