MMsINC Database Search


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MMsINC code: MMs01334085

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC1CC1)NC(C)(C)c1cc(ccc1)C(C)=C

InChI:

InChI=1/C16H22N2O/c1-11(2)12-6-5-7-13(10-12)16(3,4)18-15(19)17-14-8-9-14/h5-7,10,14H,1,8-9H2,2-4H3,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.664 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -4.00612	SlogP: 3.7279	Reactive groups: 1

Topological Properties
Globularity: 0.0838648	Sterimol/B1: 2.77451	Sterimol/B2: 3.00525	Sterimol/B3: 4.28452
Sterimol/B4: 7.32557	Sterimol/L: 14.7393

Surface and Volume Properties
Accessible surface: 542.007	Positive charged surface: 345.622	Negative charged surface: 196.385	Volume: 281
Hydrophobic surface: 388.432	Hydrophilic surface: 153.575

Pharmacophoric Properties
Hydrogen bond donors: 2	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.