MMsINC Database Search


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MMsINC code: MMs01205071

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC1CC1)c1n(c2c(CCCC2)c1C)CC=C

InChI:

InChI=1/C16H22N2O/c1-3-10-18-14-7-5-4-6-13(14)11(2)15(18)16(19)17-12-8-9-12/h3,12H,1,4-10H2,2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6547 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -2.31905	SlogP: 3.01986	Reactive groups: 0

Topological Properties
Globularity: 0.114933	Sterimol/B1: 2.12811	Sterimol/B2: 2.4963	Sterimol/B3: 4.62441
Sterimol/B4: 8.55718	Sterimol/L: 14.1045

Surface and Volume Properties
Accessible surface: 519.463	Positive charged surface: 363.327	Negative charged surface: 156.137	Volume: 277
Hydrophobic surface: 390.509	Hydrophilic surface: 128.954

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.