MMsINC Database Search


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MMsINC code: MMs00152716

Type: Neutral
Formula: C₂₄H₂₄N₂O₅

SMILES:

O1C(C)=C(C(OC)=O)C(C(C#N)=C1N)c1cc(OC)c(OCc2ccc(cc2)C)cc1

InChI:

InChI=1/C24H24N2O5/c1-14-5-7-16(8-6-14)13-30-19-10-9-17(11-20(19)28-3)22-18(12-25)23(26)31-15(2)21(22)24(27)29-4/h5-11,22H,13,26H2,1-4H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.579 kcal/mol

Physical Properties
Molecular Weight: 420.465 g/mol	logS: -5.8291	SlogP: 4.1037	Reactive groups: 0

Topological Properties
Globularity: 0.136288	Sterimol/B1: 4.31406	Sterimol/B2: 5.64711	Sterimol/B3: 5.96384
Sterimol/B4: 6.15156	Sterimol/L: 17.9633

Surface and Volume Properties
Accessible surface: 726.538	Positive charged surface: 486.271	Negative charged surface: 240.267	Volume: 399.625
Hydrophobic surface: 569.92	Hydrophilic surface: 156.618

Pharmacophoric Properties
Hydrogen bond donors: 1	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.