MMsINC Database Search


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MMsINC code: MMs00838021

Type: Neutral
Formula: C₂₁H₂₃NO₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)N1CCCc2c1cccc2)CC

InChI:

InChI=1/C21H23NO3/c1-2-25-21(24)18(15-16-9-4-3-5-10-16)20(23)22-14-8-12-17-11-6-7-13-19(17)22/h3-7,9-11,13,18H,2,8,12,14-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2263 kcal/mol

Physical Properties
Molecular Weight: 337.419 g/mol	logS: -4.18785	SlogP: 3.38774	Reactive groups: 0

Topological Properties
Globularity: 0.138055	Sterimol/B1: 2.26825	Sterimol/B2: 3.23137	Sterimol/B3: 4.96699
Sterimol/B4: 7.49602	Sterimol/L: 16.2737

Surface and Volume Properties
Accessible surface: 590.401	Positive charged surface: 374.014	Negative charged surface: 216.387	Volume: 337.625
Hydrophobic surface: 529.974	Hydrophilic surface: 60.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.