MMsINC Database Search


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MMsINC code: MMs03014553

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCN(CC1)CCCOc1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H23NO3/c22-20(17-5-2-1-3-6-17)18-7-9-19(10-8-18)24-14-4-11-21-12-15-23-16-13-21/h1-3,5-10H,4,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.214 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -3.89921	SlogP: 3.0187	Reactive groups: 0

Topological Properties
Globularity: 0.0220964	Sterimol/B1: 2.43875	Sterimol/B2: 3.091	Sterimol/B3: 3.09519
Sterimol/B4: 7.50255	Sterimol/L: 19.348

Surface and Volume Properties
Accessible surface: 613.942	Positive charged surface: 429.9	Negative charged surface: 184.042	Volume: 330.375
Hydrophobic surface: 556.878	Hydrophilic surface: 57.064

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03014554
PUBCHEM-ZINC03461931