MMsINC Database Search


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MMsINC code: MMs00957339

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

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

InChI:

InChI=1/C22H28N2O3/c1-6-13(2)27-22(26)21-14(3)20-18(23-21)11-16(12-19(20)25)15-7-9-17(10-8-15)24(4)5/h7-10,13,16,23H,6,11-12H2,1-5H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5657 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -3.53437	SlogP: 4.25709	Reactive groups: 0

Topological Properties
Globularity: 0.0589492	Sterimol/B1: 2.2938	Sterimol/B2: 2.48049	Sterimol/B3: 5.55578
Sterimol/B4: 8.1213	Sterimol/L: 19.5683

Surface and Volume Properties
Accessible surface: 673.104	Positive charged surface: 483.614	Negative charged surface: 189.489	Volume: 375.125
Hydrophobic surface: 542.643	Hydrophilic surface: 130.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.