MMsINC Database Search


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MMsINC code: MMs01715215

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

O(CC)c1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O3/c1-2-25-18-11-7-6-10-17(18)20(24)22-14-12-21(13-15-22)19(23)16-8-4-3-5-9-16/h3-11H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.398 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.78593	SlogP: 2.6835	Reactive groups: 0

Topological Properties
Globularity: 0.130141	Sterimol/B1: 2.40105	Sterimol/B2: 3.20089	Sterimol/B3: 5.68287
Sterimol/B4: 7.23268	Sterimol/L: 16.1642

Surface and Volume Properties
Accessible surface: 612.806	Positive charged surface: 397.962	Negative charged surface: 214.844	Volume: 332.875
Hydrophobic surface: 526.135	Hydrophilic surface: 86.671

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.