MMsINC Database Search


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MMsINC code: MMs01789233

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C1N(CCc2ccccc2)C(=Nc2c1cccc2)CCCC

InChI:

InChI=1/C20H22N2O/c1-2-3-13-19-21-18-12-8-7-11-17(18)20(23)22(19)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8437 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -5.1544	SlogP: 4.60527	Reactive groups: 0

Topological Properties
Globularity: 0.0311606	Sterimol/B1: 2.44857	Sterimol/B2: 2.67174	Sterimol/B3: 2.87867
Sterimol/B4: 10.9509	Sterimol/L: 16.2521

Surface and Volume Properties
Accessible surface: 585.692	Positive charged surface: 367.089	Negative charged surface: 218.603	Volume: 319.875
Hydrophobic surface: 524.305	Hydrophilic surface: 61.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.