MMsINC Database Search


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MMsINC code: MMs02207846

Type: Neutral
Formula: C₂₄H₂₀N₂O₃

SMILES:

O(C)c1cc2c(cc(cc2)/C(=N\NC(=O)c2cc3c(cc2O)cccc3)/C)cc1

InChI:

InChI=1/C24H20N2O3/c1-15(16-7-8-20-12-21(29-2)10-9-19(20)11-16)25-26-24(28)22-13-17-5-3-4-6-18(17)14-23(22)27/h3-14,27H,1-2H3,(H,26,28)/b25-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143 kcal/mol

Physical Properties
Molecular Weight: 384.435 g/mol	logS: -7.2885	SlogP: 4.8612	Reactive groups: 0

Topological Properties
Globularity: 0.00253119	Sterimol/B1: 2.27156	Sterimol/B2: 2.44329	Sterimol/B3: 2.51773
Sterimol/B4: 7.68091	Sterimol/L: 22.5136

Surface and Volume Properties
Accessible surface: 668.853	Positive charged surface: 381.843	Negative charged surface: 265.768	Volume: 369.75
Hydrophobic surface: 564.85	Hydrophilic surface: 104.003

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.