MMsINC Database Search


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MMsINC code: MMs00344057

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

OC(=O)CCCC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C19H22N4O3/c1-3-9-23-19-14(11-13-10-12(2)7-8-15(13)20-19)18(22-23)21-16(24)5-4-6-17(25)26/h7-8,10-11H,3-6,9H2,1-2H3,(H,25,26)(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.028 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -4.86491	SlogP: 3.76272	Reactive groups: 0

Topological Properties
Globularity: 0.0176903	Sterimol/B1: 1.98545	Sterimol/B2: 2.44988	Sterimol/B3: 3.19058
Sterimol/B4: 11.5753	Sterimol/L: 19.4851

Surface and Volume Properties
Accessible surface: 655.766	Positive charged surface: 436.426	Negative charged surface: 208.973	Volume: 339.5
Hydrophobic surface: 458.738	Hydrophilic surface: 197.028

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00344058
ASINEX-ZINC04502254