MMsINC Database Search


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MMsINC code: MMs01947350

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

O(C)c1cc(OC)c(OC)cc1\C=N\Nc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C21H21N5O3/c1-12-5-6-15-14(7-12)19-20(25-15)21(23-11-22-19)26-24-10-13-8-17(28-3)18(29-4)9-16(13)27-2/h5-11,25H,1-4H3,(H,22,23,26)/b24-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.22 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -4.95147	SlogP: 3.89132	Reactive groups: 0

Topological Properties
Globularity: 0.00431154	Sterimol/B1: 2.38829	Sterimol/B2: 2.51226	Sterimol/B3: 4.70636
Sterimol/B4: 6.11392	Sterimol/L: 21.0282

Surface and Volume Properties
Accessible surface: 678.434	Positive charged surface: 513.185	Negative charged surface: 159.621	Volume: 371
Hydrophobic surface: 534.744	Hydrophilic surface: 143.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.