MMsINC Database Search


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MMsINC code: MMs03051670

Type: Neutral
Formula: C₁₆H₂₂N₂

SMILES:

n12c(CCNC1)c(c1cc(ccc12)CCCC)C

InChI:

InChI=1/C16H22N2/c1-3-4-5-13-6-7-16-14(10-13)12(2)15-8-9-17-11-18(15)16/h6-7,10,17H,3-5,8-9,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.6932 kcal/mol

Physical Properties
Molecular Weight: 242.366 g/mol	logS: -3.55807	SlogP: 3.66186	Reactive groups: 0

Topological Properties
Globularity: 0.0542098	Sterimol/B1: 2.05806	Sterimol/B2: 4.43256	Sterimol/B3: 4.62382
Sterimol/B4: 4.63731	Sterimol/L: 16.1714

Surface and Volume Properties
Accessible surface: 508.089	Positive charged surface: 377.897	Negative charged surface: 124.73	Volume: 266.25
Hydrophobic surface: 441.122	Hydrophilic surface: 66.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.