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MMsINC code: MMs00961259

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N1CC(N(CC1)c1ccc(cc1)C)C)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C22H26N4O/c1-16-7-9-18(10-8-16)26-14-13-25(15-17(26)2)22(27)12-11-21-23-19-5-3-4-6-20(19)24-21/h3-10,17H,11-15H2,1-2H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.294 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.29165	SlogP: 3.54119	Reactive groups: 0

Topological Properties
Globularity: 0.0350407	Sterimol/B1: 2.62491	Sterimol/B2: 3.00066	Sterimol/B3: 4.06212
Sterimol/B4: 7.19905	Sterimol/L: 20.5795

Surface and Volume Properties
Accessible surface: 665.842	Positive charged surface: 454.286	Negative charged surface: 211.557	Volume: 367.875
Hydrophobic surface: 569.772	Hydrophilic surface: 96.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.