MMsINC Database Search


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MMsINC code: MMs01793244

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O1CCC(\N=C\c2ccc(OC)cc2)CC1(CC)C

InChI:

InChI=1/C16H23NO2/c1-4-16(2)11-14(9-10-19-16)17-12-13-5-7-15(18-3)8-6-13/h5-8,12,14H,4,9-11H2,1-3H3/b17-12+/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7987 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -3.08735	SlogP: 3.4618	Reactive groups: 0

Topological Properties
Globularity: 0.0754848	Sterimol/B1: 2.66811	Sterimol/B2: 2.7249	Sterimol/B3: 5.16433
Sterimol/B4: 5.17684	Sterimol/L: 17.3374

Surface and Volume Properties
Accessible surface: 533.804	Positive charged surface: 404.499	Negative charged surface: 129.306	Volume: 277.875
Hydrophobic surface: 472.343	Hydrophilic surface: 61.461

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.