MMsINC Database Search


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MMsINC code: MMs02673378

Type: Neutral
Formula: C₂₂H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)N(Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H22N2O/c1-18-12-14-21(15-13-18)23-22(25)24(16-19-8-4-2-5-9-19)17-20-10-6-3-7-11-20/h2-15H,16-17H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1125 kcal/mol

Physical Properties
Molecular Weight: 330.431 g/mol	logS: -5.33192	SlogP: 5.76212	Reactive groups: 0

Topological Properties
Globularity: 0.0983111	Sterimol/B1: 3.34753	Sterimol/B2: 4.2122	Sterimol/B3: 5.34265
Sterimol/B4: 8.69743	Sterimol/L: 15.3791

Surface and Volume Properties
Accessible surface: 611.544	Positive charged surface: 353.976	Negative charged surface: 257.568	Volume: 344.625
Hydrophobic surface: 581.328	Hydrophilic surface: 30.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.