MMsINC Database Search


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MMsINC code: MMs02667411

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(c1c(cccc1CC)CC)c1cccnc1)C(=O)C

InChI:

InChI=1/C18H21NO2/c1-4-14-8-6-9-15(5-2)17(14)18(21-13(3)20)16-10-7-11-19-12-16/h6-12,18H,4-5H2,1-3H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.085 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.26201	SlogP: 3.95434	Reactive groups: 0

Topological Properties
Globularity: 0.34394	Sterimol/B1: 3.08346	Sterimol/B2: 5.24103	Sterimol/B3: 5.34385
Sterimol/B4: 5.81951	Sterimol/L: 10.4342

Surface and Volume Properties
Accessible surface: 493.756	Positive charged surface: 311.993	Negative charged surface: 181.763	Volume: 288.375
Hydrophobic surface: 413.001	Hydrophilic surface: 80.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.