MMsINC Database Search


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MMsINC code: MMs00957340

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O=C1CC(Cc2[nH]c(C(OCC(C)C)=O)c(c12)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H28N2O3/c1-13(2)12-27-22(26)21-14(3)20-18(23-21)10-16(11-19(20)25)15-6-8-17(9-7-15)24(4)5/h6-9,13,16,23H,10-12H2,1-5H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.073 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -3.40893	SlogP: 4.11459	Reactive groups: 0

Topological Properties
Globularity: 0.0417516	Sterimol/B1: 2.22011	Sterimol/B2: 3.60692	Sterimol/B3: 3.866
Sterimol/B4: 8.87441	Sterimol/L: 20.0006

Surface and Volume Properties
Accessible surface: 677.158	Positive charged surface: 493.168	Negative charged surface: 183.99	Volume: 376.125
Hydrophobic surface: 540.494	Hydrophilic surface: 136.664

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.