MMsINC Database Search


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MMsINC code: MMs00140429

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O(CC(=O)N1CCc2c1cccc2)c1c(cccc1C)C

InChI:

InChI=1/C18H19NO2/c1-13-6-5-7-14(2)18(13)21-12-17(20)19-11-10-15-8-3-4-9-16(15)19/h3-9H,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7254 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -3.83051	SlogP: 3.27151	Reactive groups: 0

Topological Properties
Globularity: 0.178038	Sterimol/B1: 2.24366	Sterimol/B2: 3.98316	Sterimol/B3: 5.70168
Sterimol/B4: 7.26364	Sterimol/L: 14.3932

Surface and Volume Properties
Accessible surface: 534.887	Positive charged surface: 323.064	Negative charged surface: 211.823	Volume: 288
Hydrophobic surface: 497.009	Hydrophilic surface: 37.878

Pharmacophoric Properties
Hydrogen bond donors: 0	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.