MMsINC Database Search


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MMsINC code: MMs00715192

Type: Neutral
Formula: C₂₀H₂₆N₂O

SMILES:

O=C(Nc1ccc(Nc2ccccc2)cc1)C(CCCC)CC

InChI:

InChI=1/C20H26N2O/c1-3-5-9-16(4-2)20(23)22-19-14-12-18(13-15-19)21-17-10-7-6-8-11-17/h6-8,10-16,21H,3-5,9H2,1-2H3,(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4218 kcal/mol

Physical Properties
Molecular Weight: 310.441 g/mol	logS: -5.67907	SlogP: 5.5851	Reactive groups: 0

Topological Properties
Globularity: 0.037864	Sterimol/B1: 2.2535	Sterimol/B2: 3.36428	Sterimol/B3: 3.60024
Sterimol/B4: 9.17438	Sterimol/L: 16.7191

Surface and Volume Properties
Accessible surface: 627.648	Positive charged surface: 413.481	Negative charged surface: 214.167	Volume: 334.875
Hydrophobic surface: 533.505	Hydrophilic surface: 94.143

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

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.