MMsINC Database Search


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MMsINC code: MMs01126873

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

O(C(=O)C(CC)c1ccccc1)c1n(nc(c1)CC)-c1ccc(cc1C)C

InChI:

InChI=1/C23H26N2O2/c1-5-19-15-22(25(24-19)21-13-12-16(3)14-17(21)4)27-23(26)20(6-2)18-10-8-7-9-11-18/h7-15,20H,5-6H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.958 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -5.89212	SlogP: 5.15071	Reactive groups: 0

Topological Properties
Globularity: 0.079974	Sterimol/B1: 2.37867	Sterimol/B2: 2.57334	Sterimol/B3: 5.11242
Sterimol/B4: 11.0296	Sterimol/L: 16.5844

Surface and Volume Properties
Accessible surface: 669.827	Positive charged surface: 422.569	Negative charged surface: 247.257	Volume: 376
Hydrophobic surface: 608.529	Hydrophilic surface: 61.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.