MMsINC Database Search


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MMsINC code: MMs01558005

Type: Neutral
Formula: C₂₂H₃₀N₂O₂

SMILES:

OC(CCC)(CCC)C(=O)N(Nc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H30N2O2/c1-5-15-22(26,16-6-2)21(25)24(20-13-9-18(4)10-14-20)23-19-11-7-17(3)8-12-19/h7-14,23,26H,5-6,15-16H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.334 kcal/mol

Physical Properties
Molecular Weight: 354.494 g/mol	logS: -5.83583	SlogP: 4.99484	Reactive groups: 0

Topological Properties
Globularity: 0.426883	Sterimol/B1: 2.28559	Sterimol/B2: 2.35963	Sterimol/B3: 8.97944
Sterimol/B4: 10.0961	Sterimol/L: 14.4065

Surface and Volume Properties
Accessible surface: 641.005	Positive charged surface: 424.603	Negative charged surface: 216.402	Volume: 375.5
Hydrophobic surface: 556.066	Hydrophilic surface: 84.939

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