MMsINC Database Search


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MMsINC code: MMs03153036

Type: Neutral
Formula: C₁₆H₂₀N₂O

SMILES:

O=C(NC1CCCCC1)Cn1c2c(cccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9695 kcal/mol

Physical Properties
Molecular Weight: 256.349 g/mol	logS: -3.2125	SlogP: 3.3566	Reactive groups: 0

Topological Properties
Globularity: 0.0667224	Sterimol/B1: 2.73992	Sterimol/B2: 3.0926	Sterimol/B3: 3.68047
Sterimol/B4: 6.55113	Sterimol/L: 14.8453

Surface and Volume Properties
Accessible surface: 512.567	Positive charged surface: 343.411	Negative charged surface: 163.313	Volume: 266.25
Hydrophobic surface: 462.347	Hydrophilic surface: 50.22

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.