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IBS-ZINC01479816

MMsINC code: MMs01770960

Type: Neutral
Formula: C₂₅H₂₂N₂O₄

SMILES:

O(C)c1cc(ccc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccc(cc1)C

InChI:

InChI=1/C25H22N2O4/c1-16-8-10-18(11-9-16)22-21(23(28)19-6-3-7-20(13-19)31-2)24(29)25(30)27(22)15-17-5-4-12-26-14-17/h3-14,22,29H,15H2,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.378 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.461 g/mol	logS: -4.89666	SlogP: 4.53902	Reactive groups: 1

Topological Properties
Globularity: 0.0984764	Sterimol/B1: 2.03757	Sterimol/B2: 3.79945	Sterimol/B3: 4.35221
Sterimol/B4: 9.83926	Sterimol/L: 17.7052

Surface and Volume Properties
Accessible surface: 652.389	Positive charged surface: 431.33	Negative charged surface: 221.059	Volume: 395.5
Hydrophobic surface: 520.507	Hydrophilic surface: 131.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs01770963 IBS-ZINC01479816	MMs01770961 IBS-ZINC01479816	MMs01770962 IBS-ZINC01479816
MMs01770964 IBS-ZINC01479816