MMsINC Database Search


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MMsINC code: MMs02138819

Type: Neutral
Formula: C₂₂H₂₂N₂O₂

SMILES:

O(C(=O)C(C(Nc1ccccc1)c1ncccc1)c1ccccc1)CC

InChI:

InChI=1/C22H22N2O2/c1-2-26-22(25)20(17-11-5-3-6-12-17)21(19-15-9-10-16-23-19)24-18-13-7-4-8-14-18/h3-16,20-21,24H,2H2,1H3/t20-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.577 kcal/mol

Physical Properties
Molecular Weight: 346.43 g/mol	logS: -4.28333	SlogP: 4.6772	Reactive groups: 0

Topological Properties
Globularity: 0.181978	Sterimol/B1: 2.39609	Sterimol/B2: 2.71408	Sterimol/B3: 5.27141
Sterimol/B4: 9.51824	Sterimol/L: 14.1702

Surface and Volume Properties
Accessible surface: 598.583	Positive charged surface: 383.774	Negative charged surface: 214.809	Volume: 350.375
Hydrophobic surface: 544.654	Hydrophilic surface: 53.929

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

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.