MMsINC Database Search


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MMsINC code: MMs00872186

Type: Neutral
Formula: C₂₃H₂₁N₃O₄

SMILES:

o1nc(nc1-c1ccccc1OCC)-c1ccc(nc1OC)-c1ccc(OC)cc1

InChI:

InChI=1/C23H21N3O4/c1-4-29-20-8-6-5-7-17(20)23-25-21(26-30-23)18-13-14-19(24-22(18)28-3)15-9-11-16(27-2)12-10-15/h5-14H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.733 kcal/mol

Physical Properties
Molecular Weight: 403.438 g/mol	logS: -7.96422	SlogP: 4.8815	Reactive groups: 0

Topological Properties
Globularity: 0.00392354	Sterimol/B1: 2.37814	Sterimol/B2: 2.38996	Sterimol/B3: 3.13414
Sterimol/B4: 8.81977	Sterimol/L: 21.2733

Surface and Volume Properties
Accessible surface: 704.413	Positive charged surface: 473.307	Negative charged surface: 226.069	Volume: 385.75
Hydrophobic surface: 602.636	Hydrophilic surface: 101.777

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.