MMsINC Database Search


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MMsINC code: MMs00895686

Type: Neutral
Formula: C₂₁H₂₂N₆O₃

SMILES:

O=C1N(C=Nc2c1cccc2)CC(=O)NCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C21H22N6O3/c28-19(14-27-15-24-17-6-2-1-5-16(17)21(27)30)23-13-20(29)26-11-9-25(10-12-26)18-7-3-4-8-22-18/h1-8,15H,9-14H2,(H,23,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.516 kcal/mol

Physical Properties
Molecular Weight: 406.446 g/mol	logS: -3.1446	SlogP: 0.6622	Reactive groups: 0

Topological Properties
Globularity: 0.0413062	Sterimol/B1: 2.50327	Sterimol/B2: 3.74738	Sterimol/B3: 5.50649
Sterimol/B4: 5.71541	Sterimol/L: 21.8039

Surface and Volume Properties
Accessible surface: 690.618	Positive charged surface: 477.832	Negative charged surface: 212.786	Volume: 378.5
Hydrophobic surface: 517.918	Hydrophilic surface: 172.7

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.