MMsINC Database Search


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MMsINC code: MMs00669999

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O1CCN(CC1)C(=O)COc1ccccc1C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H24N2O4/c1-15-6-5-8-18(16(15)2)22-21(25)17-7-3-4-9-19(17)27-14-20(24)23-10-12-26-13-11-23/h3-9H,10-14H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.487 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -4.3977	SlogP: 2.79334	Reactive groups: 0

Topological Properties
Globularity: 0.0284743	Sterimol/B1: 2.62583	Sterimol/B2: 3.4692	Sterimol/B3: 3.77218
Sterimol/B4: 8.37858	Sterimol/L: 18.1475

Surface and Volume Properties
Accessible surface: 641.598	Positive charged surface: 438.444	Negative charged surface: 203.154	Volume: 358.125
Hydrophobic surface: 572.611	Hydrophilic surface: 68.987

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.