MMsINC Database Search


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MMsINC code: MMs02142239

Type: Neutral
Formula: C₂₁H₂₄N₄

SMILES:

[nH]1cc(nc1-c1ccccc1)CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C21H24N4/c1-3-7-18(8-4-1)16-24-11-13-25(14-12-24)17-20-15-22-21(23-20)19-9-5-2-6-10-19/h1-10,15H,11-14,16-17H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9609 kcal/mol

Physical Properties
Molecular Weight: 332.451 g/mol	logS: -4.51376	SlogP: 3.9273	Reactive groups: 0

Topological Properties
Globularity: 0.0843089	Sterimol/B1: 2.80189	Sterimol/B2: 4.13632	Sterimol/B3: 4.36515
Sterimol/B4: 7.62994	Sterimol/L: 18.6624

Surface and Volume Properties
Accessible surface: 634.834	Positive charged surface: 431.99	Negative charged surface: 202.844	Volume: 345.25
Hydrophobic surface: 575.606	Hydrophilic surface: 59.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02142241
MAYBRIDGE-ZINC00152943