MMsINC Database Search


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MMsINC code: MMs00108502

Type: Neutral
Formula: C₁₆H₂₅N₃

SMILES:

n1ccccc1CN1CCN(CC1)C1CCCCC1

InChI:

InChI=1/C16H25N3/c1-2-7-16(8-3-1)19-12-10-18(11-13-19)14-15-6-4-5-9-17-15/h4-6,9,16H,1-3,7-8,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.614 kcal/mol

Physical Properties
Molecular Weight: 259.397 g/mol	logS: -1.66898	SlogP: 2.7983	Reactive groups: 0

Topological Properties
Globularity: 0.110043	Sterimol/B1: 2.7121	Sterimol/B2: 3.34591	Sterimol/B3: 4.99026
Sterimol/B4: 5.47637	Sterimol/L: 14.7367

Surface and Volume Properties
Accessible surface: 515.462	Positive charged surface: 416.498	Negative charged surface: 98.9637	Volume: 280.125
Hydrophobic surface: 500.166	Hydrophilic surface: 15.296

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00108503
ASINEX-ZINC00285054