MMsINC Database Search


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MMsINC code: MMs00369216

Type: Neutral
Formula: C₂₄H₂₁N₅

SMILES:

n1c(cc(nc1N\N=C(\C)/c1cc(N)ccc1)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C24H21N5/c1-17(20-13-8-14-21(25)15-20)28-29-24-26-22(18-9-4-2-5-10-18)16-23(27-24)19-11-6-3-7-12-19/h2-16H,25H2,1H3,(H,26,27,29)/b28-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.933 kcal/mol

Physical Properties
Molecular Weight: 379.467 g/mol	logS: -7.32891	SlogP: 5.2289	Reactive groups: 0

Topological Properties
Globularity: 0.00169876	Sterimol/B1: 2.10231	Sterimol/B2: 2.35713	Sterimol/B3: 2.51197
Sterimol/B4: 11.4562	Sterimol/L: 18.4583

Surface and Volume Properties
Accessible surface: 678.029	Positive charged surface: 364.072	Negative charged surface: 303.055	Volume: 382.75
Hydrophobic surface: 558.895	Hydrophilic surface: 119.134

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.