MMsINC Database Search


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MMsINC code: MMs01901913

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

O(CC)c1cc2c(nc(nc2C)N\C(=N/C(=O)Cc2ccccc2)\N)cc1

InChI:

InChI=1/C20H21N5O2/c1-3-27-15-9-10-17-16(12-15)13(2)22-20(23-17)25-19(21)24-18(26)11-14-7-5-4-6-8-14/h4-10,12H,3,11H2,1-2H3,(H3,21,22,23,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1215 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -5.88789	SlogP: 2.83279	Reactive groups: 0

Topological Properties
Globularity: 0.0327132	Sterimol/B1: 2.5689	Sterimol/B2: 3.60213	Sterimol/B3: 3.84074
Sterimol/B4: 9.50383	Sterimol/L: 18.0864

Surface and Volume Properties
Accessible surface: 653.684	Positive charged surface: 432.077	Negative charged surface: 216.187	Volume: 347.75
Hydrophobic surface: 476.977	Hydrophilic surface: 176.707

Pharmacophoric Properties
Hydrogen bond donors: 2	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.