MMsINC Database Search


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MMsINC code: MMs03242172

Type: Neutral
Formula: C₂₃H₂₁N₇

SMILES:

n1nn(c2c1cccc2)C(N1CCc2c1cccc2)CCn1nnc2c1cccc2

InChI:

InChI=1/C23H21N7/c1-4-10-20-17(7-1)13-15-28(20)23(30-22-12-6-3-9-19(22)25-27-30)14-16-29-21-11-5-2-8-18(21)24-26-29/h1-12,23H,13-16H2/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.083 kcal/mol

Physical Properties
Molecular Weight: 395.47 g/mol	logS: -4.49892	SlogP: 4.18947	Reactive groups: 0

Topological Properties
Globularity: 0.134491	Sterimol/B1: 2.16272	Sterimol/B2: 2.56883	Sterimol/B3: 5.99831
Sterimol/B4: 10.5411	Sterimol/L: 14.8791

Surface and Volume Properties
Accessible surface: 635.993	Positive charged surface: 350.183	Negative charged surface: 285.81	Volume: 378.25
Hydrophobic surface: 539.43	Hydrophilic surface: 96.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.