MMsINC Database Search


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MMsINC code: MMs03429211

Type: Neutral
Formula: C₂₂H₃₂N₂O₃

SMILES:

O=C1NC(C)=C(CC)C(Cc2cc(ccc2)C)=C1N(CCOC)CCOC

InChI:

InChI=1/C22H32N2O3/c1-6-19-17(3)23-22(25)21(24(10-12-26-4)11-13-27-5)20(19)15-18-9-7-8-16(2)14-18/h7-9,14H,6,10-13,15H2,1-5H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=225.845 kcal/mol

Physical Properties
Molecular Weight: 372.509 g/mol	logS: -4.09027	SlogP: 3.20019	Reactive groups: 0

Topological Properties
Globularity: 0.406673	Sterimol/B1: 2.52381	Sterimol/B2: 4.98339	Sterimol/B3: 7.17146
Sterimol/B4: 7.89933	Sterimol/L: 12.6257

Surface and Volume Properties
Accessible surface: 652.241	Positive charged surface: 514.083	Negative charged surface: 138.157	Volume: 383.375
Hydrophobic surface: 573.841	Hydrophilic surface: 78.4

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.