MMsINC Database Search


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MMsINC code: MMs02909568

Type: Neutral
Formula: C₂₂H₂₄N₂O₃

SMILES:

O=C1N(CCCCCC(=O)Nc2ccc(cc2)CC)C(=O)c2c1cccc2

InChI:

InChI=1/C22H24N2O3/c1-2-16-11-13-17(14-12-16)23-20(25)10-4-3-7-15-24-21(26)18-8-5-6-9-19(18)22(24)27/h5-6,8-9,11-14H,2-4,7,10,15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2723 kcal/mol

Physical Properties
Molecular Weight: 364.445 g/mol	logS: -5.40753	SlogP: 4.04407	Reactive groups: 0

Topological Properties
Globularity: 0.0286824	Sterimol/B1: 2.76978	Sterimol/B2: 3.51769	Sterimol/B3: 4.66403
Sterimol/B4: 5.61862	Sterimol/L: 22.5684

Surface and Volume Properties
Accessible surface: 687.614	Positive charged surface: 438.497	Negative charged surface: 249.117	Volume: 364.5
Hydrophobic surface: 545.355	Hydrophilic surface: 142.259

Pharmacophoric Properties
Hydrogen bond donors: 1	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.