MMsINC Database Search


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MMsINC code: MMs03861121

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C(=O)c1cc(nc2c1cccc2)C)CC(=O)c1cc(n(c1C)-c1ccccc1)C

InChI:

InChI=1/C25H22N2O3/c1-16-13-22(20-11-7-8-12-23(20)26-16)25(29)30-15-24(28)21-14-17(2)27(18(21)3)19-9-5-4-6-10-19/h4-14H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.928 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -5.55566	SlogP: 4.99046	Reactive groups: 0

Topological Properties
Globularity: 0.0164411	Sterimol/B1: 1.969	Sterimol/B2: 3.34205	Sterimol/B3: 3.3742
Sterimol/B4: 8.86994	Sterimol/L: 21.0449

Surface and Volume Properties
Accessible surface: 695.481	Positive charged surface: 405.161	Negative charged surface: 285.277	Volume: 391.375
Hydrophobic surface: 612.26	Hydrophilic surface: 83.221

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

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Ions/Tautomers related molecules: no related molecules available.