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MMsINC code: MMs01775787

Type: Neutral
Formula: C₂₂H₃₀N₂O₃

SMILES:

O(CC(O)CN(CCC)CCC)c1ccccc1C(=O)Nc1ccccc1

InChI:

InChI=1/C22H30N2O3/c1-3-14-24(15-4-2)16-19(25)17-27-21-13-9-8-12-20(21)22(26)23-18-10-6-5-7-11-18/h5-13,19,25H,3-4,14-17H2,1-2H3,(H,23,26)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.172 kcal/mol

Physical Properties
Molecular Weight: 370.493 g/mol	logS: -4.15856	SlogP: 3.8006	Reactive groups: 0

Topological Properties
Globularity: 0.0807666	Sterimol/B1: 2.23801	Sterimol/B2: 5.81147	Sterimol/B3: 6.96542
Sterimol/B4: 7.57584	Sterimol/L: 18.7015

Surface and Volume Properties
Accessible surface: 708.99	Positive charged surface: 471.805	Negative charged surface: 237.185	Volume: 384.75
Hydrophobic surface: 591.786	Hydrophilic surface: 117.204

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01775788
IBS-ZINC01804047