MMsINC Database Search


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MMsINC code: MMs00059565

Type: Neutral
Formula: C₂₀H₂₁N₅O

SMILES:

O(Cc1ccccc1)c1ccc(NC(Nc2nc(cc(n2)C)C)=N)cc1

InChI:

InChI=1/C20H21N5O/c1-14-12-15(2)23-20(22-14)25-19(21)24-17-8-10-18(11-9-17)26-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H3,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3229 kcal/mol

Physical Properties
Molecular Weight: 347.422 g/mol	logS: -5.40247	SlogP: 4.39761	Reactive groups: 0

Topological Properties
Globularity: 0.0232175	Sterimol/B1: 2.1347	Sterimol/B2: 2.86129	Sterimol/B3: 3.69531
Sterimol/B4: 7.99648	Sterimol/L: 21.5496

Surface and Volume Properties
Accessible surface: 667.036	Positive charged surface: 425.122	Negative charged surface: 241.914	Volume: 342.25
Hydrophobic surface: 556.403	Hydrophilic surface: 110.633

Pharmacophoric Properties
Hydrogen bond donors: 3	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.