MMsINC Database Search


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MMsINC code: MMs00846331

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

[nH]1cc(c2c1cccc2)CN1CCN(CC1)Cc1ccncc1

InChI:

InChI=1/C19H22N4/c1-2-4-19-18(3-1)17(13-21-19)15-23-11-9-22(10-12-23)14-16-5-7-20-8-6-16/h1-8,13,21H,9-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5246 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -2.10272	SlogP: 3.4135	Reactive groups: 0

Topological Properties
Globularity: 0.0932368	Sterimol/B1: 2.33613	Sterimol/B2: 2.82397	Sterimol/B3: 4.53063
Sterimol/B4: 7.82402	Sterimol/L: 14.6294

Surface and Volume Properties
Accessible surface: 566.383	Positive charged surface: 417.64	Negative charged surface: 145.947	Volume: 313.25
Hydrophobic surface: 485.208	Hydrophilic surface: 81.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00846332
CHEMDIV-ZINC00250535