MMsINC Database Search


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MMsINC code: MMs00911519

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C1N(CC(=O)NCC(=O)Nc2nc(ccc2)C)C(=Cc2c1cccc2)C

InChI:

InChI=1/C20H20N4O3/c1-13-6-5-9-17(22-13)23-18(25)11-21-19(26)12-24-14(2)10-15-7-3-4-8-16(15)20(24)27/h3-10H,11-12H2,1-2H3,(H,21,26)(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0137 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -3.66166	SlogP: 1.96152	Reactive groups: 0

Topological Properties
Globularity: 0.0533543	Sterimol/B1: 2.4261	Sterimol/B2: 3.57689	Sterimol/B3: 5.37246
Sterimol/B4: 5.42742	Sterimol/L: 20.5812

Surface and Volume Properties
Accessible surface: 648.08	Positive charged surface: 400.257	Negative charged surface: 247.824	Volume: 345
Hydrophobic surface: 509.068	Hydrophilic surface: 139.012

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.