MMsINC Database Search


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MMsINC code: MMs01538781

Type: Neutral
Formula: C₁₈H₂₃NO

SMILES:

O=C(NCc1ccccc1)C12CC3CC(C1)CC(C2)C3

InChI:

InChI=1/C18H23NO/c20-17(19-12-13-4-2-1-3-5-13)18-9-14-6-15(10-18)8-16(7-14)11-18/h1-5,14-16H,6-12H2,(H,19,20)/t14-,15+,16-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4154 kcal/mol

Physical Properties
Molecular Weight: 269.388 g/mol	logS: -4.92888	SlogP: 3.7856	Reactive groups: 0

Topological Properties
Globularity: 0.137813	Sterimol/B1: 3.02421	Sterimol/B2: 3.62701	Sterimol/B3: 3.6298
Sterimol/B4: 5.47166	Sterimol/L: 14.3356

Surface and Volume Properties
Accessible surface: 507.18	Positive charged surface: 355.421	Negative charged surface: 151.759	Volume: 279.125
Hydrophobic surface: 474.004	Hydrophilic surface: 33.176

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.