MMsINC Database Search


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MMsINC code: MMs00346200

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O(CC)c1ccc(-n2nnc(C(=O)Nc3cc(ccc3)C(=O)C)c2C)cc1

InChI:

InChI=1/C20H20N4O3/c1-4-27-18-10-8-17(9-11-18)24-13(2)19(22-23-24)20(26)21-16-7-5-6-15(12-16)14(3)25/h5-12H,4H2,1-3H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.987 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.18521	SlogP: 3.42932	Reactive groups: 0

Topological Properties
Globularity: 0.0222998	Sterimol/B1: 2.78647	Sterimol/B2: 3.57797	Sterimol/B3: 3.68588
Sterimol/B4: 5.82763	Sterimol/L: 20.7108

Surface and Volume Properties
Accessible surface: 653.267	Positive charged surface: 366.197	Negative charged surface: 287.07	Volume: 347.625
Hydrophobic surface: 495.612	Hydrophilic surface: 157.655

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.