MMsINC Database Search


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MMsINC code: MMs01677255

Type: Neutral
Formula: C₁₉H₂₀N₆O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)N1CCN(CC1)c1ncccn1

InChI:

InChI=1/C19H20N6O2/c26-17(24-10-12-25(13-11-24)19-20-8-3-9-21-19)7-6-16-22-15-5-2-1-4-14(15)18(27)23-16/h1-5,8-9H,6-7,10-13H2,(H,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3307 kcal/mol

Physical Properties
Molecular Weight: 364.409 g/mol	logS: -3.39706	SlogP: 1.379	Reactive groups: 0

Topological Properties
Globularity: 0.033243	Sterimol/B1: 3.07355	Sterimol/B2: 3.40086	Sterimol/B3: 3.80552
Sterimol/B4: 7.29867	Sterimol/L: 18.6215

Surface and Volume Properties
Accessible surface: 629.477	Positive charged surface: 463.116	Negative charged surface: 166.36	Volume: 339.25
Hydrophobic surface: 487.014	Hydrophilic surface: 142.463

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.