MMsINC Database Search


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MMsINC code: MMs01817108

Type: Neutral
Formula: C₂₁H₂₂N₆O₃

SMILES:

O(C)c1cc(ccc1)Cn1c2c(nc1NCc1cccnc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C21H22N6O3/c1-25-18-17(19(28)26(2)21(25)29)27(13-14-6-4-8-16(10-14)30-3)20(24-18)23-12-15-7-5-9-22-11-15/h4-11H,12-13H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5806 kcal/mol

Physical Properties
Molecular Weight: 406.446 g/mol	logS: -3.41457	SlogP: 3.1217	Reactive groups: 0

Topological Properties
Globularity: 0.103638	Sterimol/B1: 2.32392	Sterimol/B2: 2.51836	Sterimol/B3: 5.68739
Sterimol/B4: 11.7909	Sterimol/L: 16.5423

Surface and Volume Properties
Accessible surface: 674.43	Positive charged surface: 519.199	Negative charged surface: 155.231	Volume: 380.375
Hydrophobic surface: 546.387	Hydrophilic surface: 128.043

Pharmacophoric Properties
Hydrogen bond donors: 1	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.