MMsINC Database Search


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MMsINC code: MMs01047641

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCC)CCc1c2c(n(c1)Cc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H26N2O/c1-3-14-23-22(25)13-12-19-16-24(21-7-5-4-6-20(19)21)15-18-10-8-17(2)9-11-18/h4-11,16H,3,12-15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2321 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.42911	SlogP: 4.72319	Reactive groups: 0

Topological Properties
Globularity: 0.0452758	Sterimol/B1: 3.33057	Sterimol/B2: 3.9356	Sterimol/B3: 4.19806
Sterimol/B4: 7.13222	Sterimol/L: 20.6971

Surface and Volume Properties
Accessible surface: 652.692	Positive charged surface: 432.272	Negative charged surface: 216.415	Volume: 358.25
Hydrophobic surface: 562.799	Hydrophilic surface: 89.893

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.