MMsINC Database Search


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MMsINC code: MMs01333846

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(c1cc(ccc1)C(=O)NC(CCC)C)c1ccccc1

InChI:

InChI=1/C18H21NO2/c1-3-8-14(2)19-18(20)15-9-7-12-17(13-15)21-16-10-5-4-6-11-16/h4-7,9-14H,3,8H2,1-2H3,(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1128 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.68513	SlogP: 4.3973	Reactive groups: 0

Topological Properties
Globularity: 0.056467	Sterimol/B1: 2.77077	Sterimol/B2: 3.87135	Sterimol/B3: 4.06923
Sterimol/B4: 5.79189	Sterimol/L: 17.2565

Surface and Volume Properties
Accessible surface: 568.067	Positive charged surface: 348.431	Negative charged surface: 219.635	Volume: 297.375
Hydrophobic surface: 491.772	Hydrophilic surface: 76.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.