MMsINC Database Search


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MMsINC code: MMs01914564

Type: Neutral
Formula: C₂₀H₂₀N₆O₃

SMILES:

o1cccc1\C=N\Nc1nc2N(C)C(=O)N(Cc3ccc(cc3)C)C(=O)c2n1C

InChI:

InChI=1/C20H20N6O3/c1-13-6-8-14(9-7-13)12-26-18(27)16-17(25(3)20(26)28)22-19(24(16)2)23-21-11-15-5-4-10-29-15/h4-11H,12H2,1-3H3,(H,22,23)/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.446 kcal/mol

Physical Properties
Molecular Weight: 392.419 g/mol	logS: -4.90549	SlogP: 3.60532	Reactive groups: 0

Topological Properties
Globularity: 0.0856877	Sterimol/B1: 2.07886	Sterimol/B2: 4.84476	Sterimol/B3: 5.35452
Sterimol/B4: 6.8393	Sterimol/L: 20.5166

Surface and Volume Properties
Accessible surface: 689.679	Positive charged surface: 453.308	Negative charged surface: 236.371	Volume: 366.5
Hydrophobic surface: 542.452	Hydrophilic surface: 147.227

Pharmacophoric Properties
Hydrogen bond donors: 1	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.