MMsINC Database Search


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MMsINC code: MMs00631231

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

O=C(N1CC(CC(C1)C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C23H24N2O/c1-16-12-17(2)15-25(14-16)23(26)20-13-22(18-8-4-3-5-9-18)24-21-11-7-6-10-19(20)21/h3-11,13,16-17H,12,14-15H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.257 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.56643	SlogP: 5.0199	Reactive groups: 0

Topological Properties
Globularity: 0.10122	Sterimol/B1: 2.34801	Sterimol/B2: 5.8664	Sterimol/B3: 6.08754
Sterimol/B4: 7.04992	Sterimol/L: 15.8836

Surface and Volume Properties
Accessible surface: 598.514	Positive charged surface: 366.684	Negative charged surface: 223.16	Volume: 356.125
Hydrophobic surface: 518.024	Hydrophilic surface: 80.49

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.