MMsINC Database Search


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MMsINC code: MMs00711763

Type: Neutral
Formula: C₁₆H₂₈N₂

SMILES:

N(CCC(C)c1ccccc1)(CCN(C)C)CC

InChI:

InChI=1/C16H28N2/c1-5-18(14-13-17(3)4)12-11-15(2)16-9-7-6-8-10-16/h6-10,15H,5,11-14H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7928 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -2.25989	SlogP: 3.0637	Reactive groups: 0

Topological Properties
Globularity: 0.0903528	Sterimol/B1: 2.54042	Sterimol/B2: 2.54199	Sterimol/B3: 4.99668
Sterimol/B4: 7.77976	Sterimol/L: 16.1773

Surface and Volume Properties
Accessible surface: 553.09	Positive charged surface: 427.88	Negative charged surface: 125.21	Volume: 292.25
Hydrophobic surface: 508.833	Hydrophilic surface: 44.257

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00711765
CHEMBRIDGE-ZINC02498462