MMsINC Database Search


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MMsINC code: MMs01823842

Type: Neutral
Formula: C₂₁H₂₂N₆O₃

SMILES:

O(C)c1cc(ccc1)Cn1c2c(nc1NCc1ncccc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C21H22N6O3/c1-25-18-17(19(28)26(2)21(25)29)27(13-14-7-6-9-16(11-14)30-3)20(24-18)23-12-15-8-4-5-10-22-15/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)=38.0606 kcal/mol

Physical Properties
Molecular Weight: 406.446 g/mol	logS: -3.56749	SlogP: 3.1217	Reactive groups: 0

Topological Properties
Globularity: 0.104647	Sterimol/B1: 2.31729	Sterimol/B2: 2.51959	Sterimol/B3: 5.663
Sterimol/B4: 11.8031	Sterimol/L: 16.5623

Surface and Volume Properties
Accessible surface: 674.717	Positive charged surface: 509.316	Negative charged surface: 165.401	Volume: 380.5
Hydrophobic surface: 550.368	Hydrophilic surface: 124.349

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.