MMsINC Database Search


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MMsINC code: MMs00440302

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C1N=C(NC2=C1CCCC2)Nc1nc(c2cc(ccc2n1)CC)C

InChI:

InChI=1/C19H21N5O/c1-3-12-8-9-16-14(10-12)11(2)20-18(22-16)24-19-21-15-7-5-4-6-13(15)17(25)23-19/h8-10H,3-7H2,1-2H3,(H2,20,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3762 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -5.92355	SlogP: 3.22639	Reactive groups: 0

Topological Properties
Globularity: 0.0189936	Sterimol/B1: 2.08364	Sterimol/B2: 2.79132	Sterimol/B3: 3.87223
Sterimol/B4: 7.2685	Sterimol/L: 18.223

Surface and Volume Properties
Accessible surface: 593.539	Positive charged surface: 404.797	Negative charged surface: 182.255	Volume: 323
Hydrophobic surface: 441.446	Hydrophilic surface: 152.093

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.