MMsINC Database Search


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MMsINC code: MMs00167981

Type: Neutral
Formula: C₁₉H₂₃N₅O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(C)=C)N(Cc1ccccc1)CCO)C

InChI:

InChI=1/C19H23N5O3/c1-13(2)11-24-15-16(22(3)19(27)21-17(15)26)20-18(24)23(9-10-25)12-14-7-5-4-6-8-14/h4-8,25H,1,9-12H2,2-3H3,(H,21,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0046 kcal/mol

Physical Properties
Molecular Weight: 369.425 g/mol	logS: -3.40201	SlogP: 2.2905	Reactive groups: 0

Topological Properties
Globularity: 0.154022	Sterimol/B1: 2.91101	Sterimol/B2: 3.4603	Sterimol/B3: 5.03941
Sterimol/B4: 8.41724	Sterimol/L: 15.7624

Surface and Volume Properties
Accessible surface: 592.33	Positive charged surface: 409.533	Negative charged surface: 182.796	Volume: 350.375
Hydrophobic surface: 390.448	Hydrophilic surface: 201.882

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.