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MMsINC code: MMs02825171

Type: Neutral
Formula: C₁₆H₂₂N₄O

SMILES:

O=C1N(C=Nc2c1cccc2)CN1CCN(CC1)C(C)C

InChI:

InChI=1/C16H22N4O/c1-13(2)19-9-7-18(8-10-19)12-20-11-17-15-6-4-3-5-14(15)16(20)21/h3-6,11,13H,7-10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4862 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -2.28628	SlogP: 1.7857	Reactive groups: 0

Topological Properties
Globularity: 0.0892701	Sterimol/B1: 2.20503	Sterimol/B2: 3.14358	Sterimol/B3: 4.57918
Sterimol/B4: 5.95083	Sterimol/L: 16.2811

Surface and Volume Properties
Accessible surface: 534.297	Positive charged surface: 385.687	Negative charged surface: 148.61	Volume: 292.25
Hydrophobic surface: 423.071	Hydrophilic surface: 111.226

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs02825172
PUBCHEM-ZINC01849290