MMsINC Database Search


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MMsINC code: MMs01889276

Type: Neutral
Formula: C₁₆H₂₆N₄

SMILES:

n1ccccc1CN1CCC(N2CCN(CC2)C)CC1

InChI:

InChI=1/C16H26N4/c1-18-10-12-20(13-11-18)16-5-8-19(9-6-16)14-15-4-2-3-7-17-15/h2-4,7,16H,5-6,8-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5219 kcal/mol

Physical Properties
Molecular Weight: 274.412 g/mol	logS: -0.64811	SlogP: 1.5598	Reactive groups: 0

Topological Properties
Globularity: 0.0632915	Sterimol/B1: 3.23229	Sterimol/B2: 3.38746	Sterimol/B3: 3.95615
Sterimol/B4: 5.29626	Sterimol/L: 16.6062

Surface and Volume Properties
Accessible surface: 539.093	Positive charged surface: 466.462	Negative charged surface: 72.6308	Volume: 293.125
Hydrophobic surface: 521.737	Hydrophilic surface: 17.356

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

MMs01889278
IBS-ZINC04712189