MMsINC Database Search


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MMsINC code: MMs01956340

Type: Neutral
Formula: C₂₄H₂₁N₃O₄

SMILES:

O(c1cnc(nc1-c1ccc(OCc2ccccc2)cc1O)N)c1ccc(OC)cc1

InChI:

InChI=1/C24H21N3O4/c1-29-17-7-9-18(10-8-17)31-22-14-26-24(25)27-23(22)20-12-11-19(13-21(20)28)30-15-16-5-3-2-4-6-16/h2-14,28H,15H2,1H3,(H2,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.218 kcal/mol

Physical Properties
Molecular Weight: 415.449 g/mol	logS: -6.29496	SlogP: 5.0777	Reactive groups: 0

Topological Properties
Globularity: 0.0501475	Sterimol/B1: 2.13809	Sterimol/B2: 3.5701	Sterimol/B3: 4.46414
Sterimol/B4: 11.3467	Sterimol/L: 20.2237

Surface and Volume Properties
Accessible surface: 724.235	Positive charged surface: 475.518	Negative charged surface: 245.392	Volume: 393.625
Hydrophobic surface: 556.828	Hydrophilic surface: 167.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.