MMsINC Database Search


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MMsINC code: MMs00304224

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

OCCCNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C16H20N2O/c19-11-5-10-17-16-12-6-1-3-8-14(12)18-15-9-4-2-7-13(15)16/h1,3,6,8,19H,2,4-5,7,9-11H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0947 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -2.85792	SlogP: 2.90784	Reactive groups: 0

Topological Properties
Globularity: 0.0861543	Sterimol/B1: 2.77345	Sterimol/B2: 2.88038	Sterimol/B3: 3.24057
Sterimol/B4: 9.41591	Sterimol/L: 13.2783

Surface and Volume Properties
Accessible surface: 502.22	Positive charged surface: 359.509	Negative charged surface: 138.455	Volume: 263.125
Hydrophobic surface: 415.738	Hydrophilic surface: 86.482

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: no related molecules available.