MMsINC Database Search


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MMsINC code: MMs01159172

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O1CC(=O)N(c2c1cc(cc2)C)Cc1cc(ccc1)C(=O)NC(C(C)C)C

InChI:

InChI=1/C22H26N2O3/c1-14(2)16(4)23-22(26)18-7-5-6-17(11-18)12-24-19-9-8-15(3)10-20(19)27-13-21(24)25/h5-11,14,16H,12-13H2,1-4H3,(H,23,26)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7268 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -5.12611	SlogP: 3.96132	Reactive groups: 0

Topological Properties
Globularity: 0.0816175	Sterimol/B1: 1.99248	Sterimol/B2: 3.59339	Sterimol/B3: 4.00923
Sterimol/B4: 10.1319	Sterimol/L: 15.9824

Surface and Volume Properties
Accessible surface: 648.346	Positive charged surface: 412.511	Negative charged surface: 235.835	Volume: 368.25
Hydrophobic surface: 507.956	Hydrophilic surface: 140.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.