MMsINC Database Search


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MMsINC code: MMs01371333

Type: Neutral
Formula: C₂₃H₂₆N₂O

SMILES:

O=C(Nc1ccccc1C(CC)C)C(Nc1cc2c(cc1)cccc2)C

InChI:

InChI=1/C23H26N2O/c1-4-16(2)21-11-7-8-12-22(21)25-23(26)17(3)24-20-14-13-18-9-5-6-10-19(18)15-20/h5-17,24H,4H2,1-3H3,(H,25,26)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.446 kcal/mol

Physical Properties
Molecular Weight: 346.474 g/mol	logS: -7.08899	SlogP: 5.7924	Reactive groups: 0

Topological Properties
Globularity: 0.0498418	Sterimol/B1: 1.969	Sterimol/B2: 3.76907	Sterimol/B3: 4.59202
Sterimol/B4: 8.89437	Sterimol/L: 17.8862

Surface and Volume Properties
Accessible surface: 653.494	Positive charged surface: 384.726	Negative charged surface: 257.426	Volume: 364.5
Hydrophobic surface: 555.407	Hydrophilic surface: 98.087

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.