MMsINC Database Search


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MMsINC code: MMs01958388

Type: Neutral
Formula: C₂₅H₂₀N₂O₄

SMILES:

O(CC(OC)=O)c1ccc2n3c4c(nccc4c2c1CC(C)=C)-c1c(cccc1)C3=O

InChI:

InChI=1/C25H20N2O4/c1-14(2)12-18-20(31-13-21(28)30-3)9-8-19-22(18)17-10-11-26-23-15-6-4-5-7-16(15)25(29)27(19)24(17)23/h4-11H,1,12-13H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.836 kcal/mol

Physical Properties
Molecular Weight: 412.445 g/mol	logS: -7.00933	SlogP: 4.52877	Reactive groups: 1

Topological Properties
Globularity: 0.0287219	Sterimol/B1: 2.5515	Sterimol/B2: 3.0995	Sterimol/B3: 4.22871
Sterimol/B4: 7.32099	Sterimol/L: 19.8577

Surface and Volume Properties
Accessible surface: 648.474	Positive charged surface: 406.135	Negative charged surface: 229.711	Volume: 386
Hydrophobic surface: 525.738	Hydrophilic surface: 122.736

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

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Ions/Tautomers related molecules: no related molecules available.