MMsINC Database Search


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MMsINC code: MMs00269181

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

o1nc(nc1CCC(=O)Nc1ccc(NC(=O)C)cc1)-c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.005 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -5.78048	SlogP: 3.57469	Reactive groups: 0

Topological Properties
Globularity: 0.0218939	Sterimol/B1: 2.05568	Sterimol/B2: 3.08574	Sterimol/B3: 3.92681
Sterimol/B4: 6.70593	Sterimol/L: 22.7552

Surface and Volume Properties
Accessible surface: 659.605	Positive charged surface: 403.255	Negative charged surface: 256.35	Volume: 346.125
Hydrophobic surface: 527.943	Hydrophilic surface: 131.662

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.