MMsINC Database Search


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MMsINC code: MMs03570856

Type: Neutral
Formula: C₁₉H₂₂N₆O₄

SMILES:

O=C1N(CC(=O)NC(=O)N)C(=O)N(c2ncn(c12)CC(C)C)Cc1ccccc1

InChI:

InChI=1/C19H22N6O4/c1-12(2)8-23-11-21-16-15(23)17(27)25(10-14(26)22-18(20)28)19(29)24(16)9-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H3,20,22,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.31733 kcal/mol

Physical Properties
Molecular Weight: 398.423 g/mol	logS: -3.69407	SlogP: 1.8492	Reactive groups: 0

Topological Properties
Globularity: 0.152707	Sterimol/B1: 2.15505	Sterimol/B2: 3.29136	Sterimol/B3: 4.68982
Sterimol/B4: 11.52	Sterimol/L: 16.2531

Surface and Volume Properties
Accessible surface: 638.394	Positive charged surface: 437.465	Negative charged surface: 200.928	Volume: 361
Hydrophobic surface: 386.423	Hydrophilic surface: 251.971

Pharmacophoric Properties
Hydrogen bond donors: 2	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.