MMsINC Database Search


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MMsINC code: MMs01216895

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCCC)CC(c1ccc(cc1)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C22H26N2O/c1-3-4-13-23-22(25)14-19(17-11-9-16(2)10-12-17)20-15-24-21-8-6-5-7-18(20)21/h5-12,15,19,24H,3-4,13-14H2,1-2H3,(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5538 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.92488	SlogP: 4.91462	Reactive groups: 0

Topological Properties
Globularity: 0.0991549	Sterimol/B1: 3.36208	Sterimol/B2: 4.14937	Sterimol/B3: 4.15445
Sterimol/B4: 9.45108	Sterimol/L: 18.2906

Surface and Volume Properties
Accessible surface: 651.065	Positive charged surface: 432.456	Negative charged surface: 215.795	Volume: 354.125
Hydrophobic surface: 556.579	Hydrophilic surface: 94.486

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.