MMsINC Database Search


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MMsINC code: MMs00322362

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C1N(CCC(=O)N2CCN(CC2)c2ncccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C20H20N4O3/c25-18(23-13-11-22(12-14-23)17-7-3-4-9-21-17)8-10-24-19(26)15-5-1-2-6-16(15)20(24)27/h1-7,9H,8,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.719 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -2.80694	SlogP: 1.4165	Reactive groups: 0

Topological Properties
Globularity: 0.054009	Sterimol/B1: 3.00395	Sterimol/B2: 3.2929	Sterimol/B3: 4.75087
Sterimol/B4: 6.09661	Sterimol/L: 19.1904

Surface and Volume Properties
Accessible surface: 628.503	Positive charged surface: 413.544	Negative charged surface: 214.958	Volume: 342.5
Hydrophobic surface: 500.325	Hydrophilic surface: 128.178

Pharmacophoric Properties
Hydrogen bond donors: 0	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.