MMsINC Database Search


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MMsINC code: MMs00303697

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C1Nc2c(cccc2)C(=C1)CNC1CCCCC1

InChI:

InChI=1/C16H20N2O/c19-16-10-12(11-17-13-6-2-1-3-7-13)14-8-4-5-9-15(14)18-16/h4-5,8-10,13,17H,1-3,6-7,11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1954 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.46286	SlogP: 2.9444	Reactive groups: 0

Topological Properties
Globularity: 0.0528151	Sterimol/B1: 2.51358	Sterimol/B2: 2.65771	Sterimol/B3: 3.76218
Sterimol/B4: 7.80838	Sterimol/L: 14.7063

Surface and Volume Properties
Accessible surface: 491.936	Positive charged surface: 331.633	Negative charged surface: 160.304	Volume: 262.5
Hydrophobic surface: 402.434	Hydrophilic surface: 89.502

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00303698
ASINEX-ZINC04103216