MMsINC Database Search


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MMsINC code: MMs01309783

Type: Neutral
Formula: C₁₉H₂₂N₆O₄

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.171 kcal/mol

Physical Properties
Molecular Weight: 398.423 g/mol	logS: -2.90365	SlogP: 1.2666	Reactive groups: 0

Topological Properties
Globularity: 0.125061	Sterimol/B1: 4.3338	Sterimol/B2: 4.52176	Sterimol/B3: 4.70334
Sterimol/B4: 5.94198	Sterimol/L: 16.7769

Surface and Volume Properties
Accessible surface: 646.683	Positive charged surface: 506.434	Negative charged surface: 140.249	Volume: 360.875
Hydrophobic surface: 511.365	Hydrophilic surface: 135.318

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.