MMsINC Database Search


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MMsINC code: MMs03336752

Type: Neutral
Formula: C₁₆H₂₀N₂

SMILES:

n1c2c(CCCC2)c(NCC)c2cc(ccc12)C

InChI:

InChI=1/C16H20N2/c1-3-17-16-12-6-4-5-7-14(12)18-15-9-8-11(2)10-13(15)16/h8-10H,3-7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0002 kcal/mol

Physical Properties
Molecular Weight: 240.35 g/mol	logS: -3.65982	SlogP: 3.85376	Reactive groups: 0

Topological Properties
Globularity: 0.0560834	Sterimol/B1: 2.05948	Sterimol/B2: 2.5423	Sterimol/B3: 3.21262
Sterimol/B4: 9.24715	Sterimol/L: 13.3694

Surface and Volume Properties
Accessible surface: 477.43	Positive charged surface: 339.381	Negative charged surface: 133.609	Volume: 256.875
Hydrophobic surface: 418.469	Hydrophilic surface: 58.961

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.