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MMsINC code: MMs01198710

Type: Neutral
Formula: C₂₂H₂₆N₂O

SMILES:

O=C(NCCC)CC(c1ccc(cc1C)C)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1423 kcal/mol

Physical Properties
Molecular Weight: 334.463 g/mol	logS: -4.88358	SlogP: 4.83294	Reactive groups: 0

Topological Properties
Globularity: 0.174183	Sterimol/B1: 2.74442	Sterimol/B2: 4.48167	Sterimol/B3: 4.56497
Sterimol/B4: 9.14741	Sterimol/L: 16.9412

Surface and Volume Properties
Accessible surface: 633.986	Positive charged surface: 415.482	Negative charged surface: 214.581	Volume: 355
Hydrophobic surface: 537.213	Hydrophilic surface: 96.773

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.