MMsINC Database Search


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MMsINC code: MMs00770971

Type: Neutral
Formula: C₂₀H₂₁NO₃

SMILES:

O1CCCOC12c1cc(ccc1N(CCc1ccccc1)C2=O)C

InChI:

InChI=1/C20H21NO3/c1-15-8-9-18-17(14-15)20(23-12-5-13-24-20)19(22)21(18)11-10-16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3138 kcal/mol

Physical Properties
Molecular Weight: 323.392 g/mol	logS: -4.59852	SlogP: 3.48549	Reactive groups: 0

Topological Properties
Globularity: 0.0509164	Sterimol/B1: 2.3711	Sterimol/B2: 3.48904	Sterimol/B3: 3.69668
Sterimol/B4: 9.87764	Sterimol/L: 15.0359

Surface and Volume Properties
Accessible surface: 577.42	Positive charged surface: 376.205	Negative charged surface: 201.215	Volume: 321.25
Hydrophobic surface: 544.169	Hydrophilic surface: 33.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.