MMsINC Database Search


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MMsINC code: MMs02611629

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

n1-2c(ncc1)C(=Nc1c-2cccc1)NC1CCCCC1

InChI:

InChI=1/C16H18N4/c1-2-6-12(7-3-1)18-15-16-17-10-11-20(16)14-9-5-4-8-13(14)19-15/h4-5,8-12H,1-3,6-7H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4393 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.42919	SlogP: 3.1863	Reactive groups: 0

Topological Properties
Globularity: 0.0562391	Sterimol/B1: 2.54838	Sterimol/B2: 3.08068	Sterimol/B3: 3.69322
Sterimol/B4: 8.77882	Sterimol/L: 14.0459

Surface and Volume Properties
Accessible surface: 507.362	Positive charged surface: 347.604	Negative charged surface: 159.758	Volume: 268.5
Hydrophobic surface: 449.771	Hydrophilic surface: 57.591

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02611630
PEAKDALE-ZINC01499732