MMsINC Database Search


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MMsINC code: MMs02142443

Type: Neutral
Formula: C₁₉H₂₆N₂O₄

SMILES:

O1CCN(CC1)c1ccccc1NC(=O)CC1(CCCC1)CC(O)=O

InChI:

InChI=1/C19H26N2O4/c22-17(13-19(14-18(23)24)7-3-4-8-19)20-15-5-1-2-6-16(15)21-9-11-25-12-10-21/h1-2,5-6H,3-4,7-14H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.72 kcal/mol

Physical Properties
Molecular Weight: 346.427 g/mol	logS: -3.72615	SlogP: 2.8869	Reactive groups: 0

Topological Properties
Globularity: 0.163552	Sterimol/B1: 2.47588	Sterimol/B2: 3.43753	Sterimol/B3: 6.13246
Sterimol/B4: 8.04219	Sterimol/L: 13.5056

Surface and Volume Properties
Accessible surface: 604.041	Positive charged surface: 449.206	Negative charged surface: 154.835	Volume: 335.75
Hydrophobic surface: 484.874	Hydrophilic surface: 119.167

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02142444
MAYBRIDGE-ZINC00153624