MMsINC Database Search


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MMsINC code: MMs02756345

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O1CCN(CC1)c1ccc(\N=C\c2cc(CC=C)c(O)c(OCC)c2)cc1

InChI:

InChI=1/C22H26N2O3/c1-3-5-18-14-17(15-21(22(18)25)27-4-2)16-23-19-6-8-20(9-7-19)24-10-12-26-13-11-24/h3,6-9,14-16,25H,1,4-5,10-13H2,2H3/b23-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.79 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.70231	SlogP: 4.10657	Reactive groups: 0

Topological Properties
Globularity: 0.0297825	Sterimol/B1: 2.31679	Sterimol/B2: 2.87576	Sterimol/B3: 3.85282
Sterimol/B4: 11.0718	Sterimol/L: 18.0147

Surface and Volume Properties
Accessible surface: 689.114	Positive charged surface: 497.981	Negative charged surface: 191.132	Volume: 370.75
Hydrophobic surface: 533.497	Hydrophilic surface: 155.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.