MMsINC Database Search


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MMsINC code: MMs02165205

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(CCCNC(=O)c1ccc(cc1)C(C)(C)C)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C22H28N2O3/c1-16(25)24-19-7-5-8-20(15-19)27-14-6-13-23-21(26)17-9-11-18(12-10-17)22(2,3)4/h5,7-12,15H,6,13-14H2,1-4H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3024 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -5.80653	SlogP: 4.1414	Reactive groups: 0

Topological Properties
Globularity: 0.0125553	Sterimol/B1: 2.15556	Sterimol/B2: 3.32212	Sterimol/B3: 3.91736
Sterimol/B4: 6.66212	Sterimol/L: 23.7235

Surface and Volume Properties
Accessible surface: 703.178	Positive charged surface: 452.545	Negative charged surface: 250.633	Volume: 380.375
Hydrophobic surface: 549.537	Hydrophilic surface: 153.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.