MMsINC Database Search


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MMsINC code: MMs00257150

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(CCCC(=O)Nc1ccccc1CC)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-2-15-9-6-7-12-17(15)19-18(20)13-8-14-21-16-10-4-3-5-11-16/h3-7,9-12H,2,8,13-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1119 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.19107	SlogP: 4.04667	Reactive groups: 0

Topological Properties
Globularity: 0.0170948	Sterimol/B1: 2.25404	Sterimol/B2: 2.53065	Sterimol/B3: 3.46942
Sterimol/B4: 7.51565	Sterimol/L: 18.4301

Surface and Volume Properties
Accessible surface: 577.481	Positive charged surface: 363.33	Negative charged surface: 214.151	Volume: 295.5
Hydrophobic surface: 520.579	Hydrophilic surface: 56.902

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.