MMsINC Database Search


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MMsINC code: MMs01505630

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2606 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -4.47763	SlogP: 3.97862	Reactive groups: 0

Topological Properties
Globularity: 0.0405497	Sterimol/B1: 2.20288	Sterimol/B2: 3.48602	Sterimol/B3: 3.90481
Sterimol/B4: 6.39906	Sterimol/L: 18.8266

Surface and Volume Properties
Accessible surface: 583.748	Positive charged surface: 359.154	Negative charged surface: 224.594	Volume: 296.75
Hydrophobic surface: 488.13	Hydrophilic surface: 95.618

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.