MMsINC Database Search


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MMsINC code: MMs00858439

Type: Neutral
Formula: C₂₄H₂₃N₃O₄

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc(Nc2cc(OC)ccc2)c2c(n1)cccc2

InChI:

InChI=1/C24H23N3O4/c1-28-17-9-7-8-16(14-17)25-24-18-10-5-6-11-19(18)26-23(27-24)15-12-20(29-2)22(31-4)21(13-15)30-3/h5-14H,1-4H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.188 kcal/mol

Physical Properties
Molecular Weight: 417.465 g/mol	logS: -6.95318	SlogP: 5.0748	Reactive groups: 0

Topological Properties
Globularity: 0.0371116	Sterimol/B1: 2.2536	Sterimol/B2: 3.93977	Sterimol/B3: 4.20289
Sterimol/B4: 10.8452	Sterimol/L: 17.284

Surface and Volume Properties
Accessible surface: 684.137	Positive charged surface: 506.411	Negative charged surface: 167.478	Volume: 397.375
Hydrophobic surface: 610.827	Hydrophilic surface: 73.31

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.