MMsINC Database Search


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MMsINC code: MMs00884382

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1)cccc2)c1ccc(OCCCCCC)cc1

InChI:

InChI=1/C22H28N2O3/c1-2-3-4-7-14-26-19-10-12-20(13-11-19)27-16-18(25)15-24-17-23-21-8-5-6-9-22(21)24/h5-6,8-13,17-18,25H,2-4,7,14-16H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3799 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -5.46579	SlogP: 4.7017	Reactive groups: 0

Topological Properties
Globularity: 0.0298155	Sterimol/B1: 2.43475	Sterimol/B2: 4.45578	Sterimol/B3: 4.80946
Sterimol/B4: 6.66792	Sterimol/L: 24.1997

Surface and Volume Properties
Accessible surface: 714.067	Positive charged surface: 496.22	Negative charged surface: 217.847	Volume: 380.375
Hydrophobic surface: 620.922	Hydrophilic surface: 93.145

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.