MMsINC Database Search


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MMsINC code: MMs03942839

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

OC(C)c1cc(NC(=O)CCCc2ccccc2)ccc1

InChI:

InChI=1/C18H21NO2/c1-14(20)16-10-6-11-17(13-16)19-18(21)12-5-9-15-7-3-2-4-8-15/h2-4,6-8,10-11,13-14,20H,5,9,12H2,1H3,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3552 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.91171	SlogP: 3.79677	Reactive groups: 0

Topological Properties
Globularity: 0.0404536	Sterimol/B1: 2.89391	Sterimol/B2: 3.07677	Sterimol/B3: 4.40885
Sterimol/B4: 5.40826	Sterimol/L: 18.8582

Surface and Volume Properties
Accessible surface: 576.352	Positive charged surface: 358.6	Negative charged surface: 217.752	Volume: 296.5
Hydrophobic surface: 469.856	Hydrophilic surface: 106.496

Pharmacophoric Properties
Hydrogen bond donors: 2	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.