MMsINC Database Search


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MMsINC code: MMs01659670

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(CC(=O)N1N=C(CC1c1ccc(OC)cc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C25H24N2O3/c1-18-8-12-22(13-9-18)30-17-25(28)27-24(20-10-14-21(29-2)15-11-20)16-23(26-27)19-6-4-3-5-7-19/h3-15,24H,16-17H2,1-2H3/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.742 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.13074	SlogP: 4.85582	Reactive groups: 0

Topological Properties
Globularity: 0.104841	Sterimol/B1: 3.61265	Sterimol/B2: 4.95965	Sterimol/B3: 7.73679
Sterimol/B4: 7.90711	Sterimol/L: 16.6258

Surface and Volume Properties
Accessible surface: 725.812	Positive charged surface: 447.113	Negative charged surface: 278.699	Volume: 397.25
Hydrophobic surface: 670.719	Hydrophilic surface: 55.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.