MMsINC Database Search


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MMsINC code: MMs01935386

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

o1c2c(ncnc2N2CCN(CC2)CCO)c2c1cccc2

InChI:

InChI=1/C16H18N4O2/c21-10-9-19-5-7-20(8-6-19)16-15-14(17-11-18-16)12-3-1-2-4-13(12)22-15/h1-4,11,21H,5-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.453 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -3.63141	SlogP: 1.4903	Reactive groups: 0

Topological Properties
Globularity: 0.0477501	Sterimol/B1: 3.54093	Sterimol/B2: 3.62299	Sterimol/B3: 3.63143
Sterimol/B4: 6.7787	Sterimol/L: 16.0398

Surface and Volume Properties
Accessible surface: 540.11	Positive charged surface: 414.03	Negative charged surface: 120.237	Volume: 281.625
Hydrophobic surface: 407.018	Hydrophilic surface: 133.092

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01935387
IBS-ZINC05255237