MMsINC Database Search


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MMsINC code: MMs02566097

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N\c2cc(ccc2)C(=O)C)/C=C1c1ccc(OC)cc1

InChI:

InChI=1/C25H21NO3/c1-16-7-12-24-22(13-16)23(26-20-6-4-5-19(14-20)17(2)27)15-25(29-24)18-8-10-21(28-3)11-9-18/h4-15H,1-3H3/b26-23+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.077 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -7.30369	SlogP: 5.76052	Reactive groups: 0

Topological Properties
Globularity: 0.0386843	Sterimol/B1: 3.34019	Sterimol/B2: 3.50371	Sterimol/B3: 5.70094
Sterimol/B4: 9.88921	Sterimol/L: 17.2392

Surface and Volume Properties
Accessible surface: 670.593	Positive charged surface: 405.424	Negative charged surface: 265.169	Volume: 378.125
Hydrophobic surface: 607.726	Hydrophilic surface: 62.867

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.