MMsINC Database Search


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MMsINC code: MMs02728266

Type: Neutral
Formula: C₂₅H₂₁N₃O₃

SMILES:

O(C)c1ccccc1-c1nc2n(ncc2c2c1cc(OC)c(OC)c2)-c1ccccc1

InChI:

InChI=1/C25H21N3O3/c1-29-21-12-8-7-11-17(21)24-19-14-23(31-3)22(30-2)13-18(19)20-15-26-28(25(20)27-24)16-9-5-4-6-10-16/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.867 kcal/mol

Physical Properties
Molecular Weight: 411.461 g/mol	logS: -7.78859	SlogP: 5.2665	Reactive groups: 0

Topological Properties
Globularity: 0.0796013	Sterimol/B1: 2.20107	Sterimol/B2: 4.08031	Sterimol/B3: 5.8876
Sterimol/B4: 9.13079	Sterimol/L: 16.246

Surface and Volume Properties
Accessible surface: 659.205	Positive charged surface: 452.568	Negative charged surface: 189.046	Volume: 392
Hydrophobic surface: 619.732	Hydrophilic surface: 39.473

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.