MMsINC Database Search


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MMsINC code: MMs00020323

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

Oc1c(cc(cc1C(C)(C)C)CC#N)C(C)(C)C

InChI:

InChI=1/C16H23NO/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,18H,7H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0516 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.84759	SlogP: 4.05325	Reactive groups: 0

Topological Properties
Globularity: 0.179038	Sterimol/B1: 3.45318	Sterimol/B2: 3.86457	Sterimol/B3: 4.20484
Sterimol/B4: 6.42082	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 493.601	Positive charged surface: 322.272	Negative charged surface: 171.328	Volume: 270.875
Hydrophobic surface: 303.003	Hydrophilic surface: 190.598

Pharmacophoric Properties
Hydrogen bond donors: 1	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.