MMsINC Database Search


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MMsINC code: MMs00283373

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

o1nc(nc1-c1ccc(cc1)CCCCC)Cc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7065 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -7.52146	SlogP: 5.06004	Reactive groups: 0

Topological Properties
Globularity: 0.0455274	Sterimol/B1: 3.37391	Sterimol/B2: 3.40903	Sterimol/B3: 4.02018
Sterimol/B4: 5.75825	Sterimol/L: 18.8718

Surface and Volume Properties
Accessible surface: 625.009	Positive charged surface: 392.813	Negative charged surface: 232.195	Volume: 323.625
Hydrophobic surface: 556.177	Hydrophilic surface: 68.832

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.