MMsINC Database Search


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MMsINC code: MMs00424613

Type: Neutral
Formula: C₂₀H₂₁N₇

SMILES:

n1c2n(c3c(c2nnc1N\N=C\c1ccc(N(C)C)cc1)cccc3)CC

InChI:

InChI=1/C20H21N7/c1-4-27-17-8-6-5-7-16(17)18-19(27)22-20(25-23-18)24-21-13-14-9-11-15(12-10-14)26(2)3/h5-13H,4H2,1-3H3,(H,22,24,25)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.369 kcal/mol

Physical Properties
Molecular Weight: 359.437 g/mol	logS: -5.52284	SlogP: 3.7778	Reactive groups: 0

Topological Properties
Globularity: 0.00823451	Sterimol/B1: 2.03938	Sterimol/B2: 2.47865	Sterimol/B3: 3.4303
Sterimol/B4: 8.2138	Sterimol/L: 20.8126

Surface and Volume Properties
Accessible surface: 664.629	Positive charged surface: 451.34	Negative charged surface: 207.32	Volume: 353.875
Hydrophobic surface: 527.386	Hydrophilic surface: 137.243

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.