MMsINC Database Search


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MMsINC code: MMs02685307

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

Oc1c(cc(Nc2ccccc2)cc1C(C)C)C(C)C

InChI:

InChI=1/C18H23NO/c1-12(2)16-10-15(11-17(13(3)4)18(16)20)19-14-8-6-5-7-9-14/h5-13,19-20H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4616 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -5.02507	SlogP: 5.3826	Reactive groups: 0

Topological Properties
Globularity: 0.140839	Sterimol/B1: 2.36374	Sterimol/B2: 2.61349	Sterimol/B3: 5.20317
Sterimol/B4: 7.57384	Sterimol/L: 14.135

Surface and Volume Properties
Accessible surface: 531.587	Positive charged surface: 349.685	Negative charged surface: 181.902	Volume: 292.75
Hydrophobic surface: 402.434	Hydrophilic surface: 129.153

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.