MMsINC Database Search


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MMsINC code: MMs02108997

Type: Neutral
Formula: C₁₉H₂₁N₃O₄

SMILES:

O(C)c1cc(ccc1OC)CNc1ncnc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C19H21N3O4/c1-23-15-6-5-12(7-16(15)24-2)10-20-19-13-8-17(25-3)18(26-4)9-14(13)21-11-22-19/h5-9,11H,10H2,1-4H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.384 kcal/mol

Physical Properties
Molecular Weight: 355.394 g/mol	logS: -4.21156	SlogP: 3.5427	Reactive groups: 0

Topological Properties
Globularity: 0.112309	Sterimol/B1: 2.61634	Sterimol/B2: 4.15409	Sterimol/B3: 6.99684
Sterimol/B4: 7.59957	Sterimol/L: 18.1328

Surface and Volume Properties
Accessible surface: 646.885	Positive charged surface: 527.275	Negative charged surface: 114.222	Volume: 337.875
Hydrophobic surface: 530.642	Hydrophilic surface: 116.243

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.