MMsINC Database Search


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MMsINC code: MMs01750242

Type: Neutral
Formula: C₂₀H₂₁N₅O

SMILES:

O=C1CC(Cc2nc(ncc12)Nc1nc(c2c(n1)c(ccc2)C)C)(C)C

InChI:

InChI=1/C20H21N5O/c1-11-6-5-7-13-12(2)22-19(24-17(11)13)25-18-21-10-14-15(23-18)8-20(3,4)9-16(14)26/h5-7,10H,8-9H2,1-4H3,(H,21,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4296 kcal/mol

Physical Properties
Molecular Weight: 347.422 g/mol	logS: -6.09077	SlogP: 3.93531	Reactive groups: 0

Topological Properties
Globularity: 0.0248087	Sterimol/B1: 1.969	Sterimol/B2: 3.24147	Sterimol/B3: 3.59241
Sterimol/B4: 7.83415	Sterimol/L: 17.954

Surface and Volume Properties
Accessible surface: 596.945	Positive charged surface: 400.938	Negative charged surface: 190.697	Volume: 336.5
Hydrophobic surface: 451.08	Hydrophilic surface: 145.865

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.