MMsINC Database Search


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MMsINC code: MMs01357127

Type: Neutral
Formula: C₂₀H₂₀N₄O₃

SMILES:

O=C1NC(=Nc2c1cccc2)CN(C(=O)CNC(=O)c1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2968 kcal/mol

Physical Properties
Molecular Weight: 364.405 g/mol	logS: -4.67242	SlogP: 1.65682	Reactive groups: 0

Topological Properties
Globularity: 0.0855497	Sterimol/B1: 2.98491	Sterimol/B2: 4.60822	Sterimol/B3: 5.23268
Sterimol/B4: 6.28866	Sterimol/L: 18.1034

Surface and Volume Properties
Accessible surface: 648.472	Positive charged surface: 400.285	Negative charged surface: 248.187	Volume: 346.25
Hydrophobic surface: 492.019	Hydrophilic surface: 156.453

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.