MMsINC Database Search


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MMsINC code: MMs00957345

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

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

InChI:

InChI=1/C22H28N2O3/c1-5-6-11-27-22(26)21-14(2)20-18(23-21)12-16(13-19(20)25)15-7-9-17(10-8-15)24(3)4/h7-10,16,23H,5-6,11-13H2,1-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1505 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -3.72238	SlogP: 4.25869	Reactive groups: 0

Topological Properties
Globularity: 0.0348564	Sterimol/B1: 2.00284	Sterimol/B2: 3.59989	Sterimol/B3: 3.80588
Sterimol/B4: 9.18447	Sterimol/L: 21.4482

Surface and Volume Properties
Accessible surface: 686.028	Positive charged surface: 507.4	Negative charged surface: 178.628	Volume: 375.875
Hydrophobic surface: 561.83	Hydrophilic surface: 124.198

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.