MMsINC Database Search


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MMsINC code: MMs03021176

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

o1c(c(nc1CN(CC(O)C)CC(O)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H26N2O3/c1-16(25)13-24(14-17(2)26)15-20-23-21(18-9-5-3-6-10-18)22(27-20)19-11-7-4-8-12-19/h3-12,16-17,25-26H,13-15H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.989 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -4.94238	SlogP: 3.8386	Reactive groups: 0

Topological Properties
Globularity: 0.103424	Sterimol/B1: 4.12943	Sterimol/B2: 4.40613	Sterimol/B3: 5.15833
Sterimol/B4: 6.98558	Sterimol/L: 15.9117

Surface and Volume Properties
Accessible surface: 638.727	Positive charged surface: 415.822	Negative charged surface: 222.905	Volume: 372.5
Hydrophobic surface: 495.944	Hydrophilic surface: 142.783

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.