MMsINC Database Search


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MMsINC code: MMs00254649

Type: Tautomer
Formula: C₂₄H₂₀N₂O₄

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(Cc2cccnc2)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C24H20N2O4/c1-15-4-6-18(7-5-15)22(28)20-21(17-8-10-19(27)11-9-17)26(24(30)23(20)29)14-16-3-2-12-25-13-16/h2-13,21,27,29H,14H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1803 kcal/mol

Physical Properties
Molecular Weight: 400.434 g/mol	logS: -4.48433	SlogP: 4.23602	Reactive groups: 1

Topological Properties
Globularity: 0.284074	Sterimol/B1: 3.4767	Sterimol/B2: 5.46517	Sterimol/B3: 6.81404
Sterimol/B4: 9.02587	Sterimol/L: 13.8196

Surface and Volume Properties
Accessible surface: 656.335	Positive charged surface: 392.873	Negative charged surface: 263.463	Volume: 379.125
Hydrophobic surface: 481.624	Hydrophilic surface: 174.711

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs00254648
ASINEX-ZINC01438250