MMsINC Database Search


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MMsINC code: MMs01126518

Type: Neutral
Formula: C₂₃H₂₆N₂O₂

SMILES:

o1cccc1CN(CCc1ccccc1)C(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C23H26N2O2/c1-18(2)20-10-12-21(13-11-20)24-23(26)25(17-22-9-6-16-27-22)15-14-19-7-4-3-5-8-19/h3-13,16,18H,14-15,17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5745 kcal/mol

Physical Properties
Molecular Weight: 362.473 g/mol	logS: -6.1754	SlogP: 5.94617	Reactive groups: 0

Topological Properties
Globularity: 0.0561003	Sterimol/B1: 3.09996	Sterimol/B2: 4.27633	Sterimol/B3: 5.73666
Sterimol/B4: 7.02469	Sterimol/L: 18.7617

Surface and Volume Properties
Accessible surface: 676.914	Positive charged surface: 401.425	Negative charged surface: 275.49	Volume: 378.25
Hydrophobic surface: 604.104	Hydrophilic surface: 72.81

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

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Ions/Tautomers related molecules: no related molecules available.