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MMsINC code: MMs00961217

Type: Neutral
Formula: C₂₂H₂₆N₄O

SMILES:

O=C(N1CCN(CC1)c1cccc(C)c1C)CCc1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.414 kcal/mol

Physical Properties
Molecular Weight: 362.477 g/mol	logS: -4.12491	SlogP: 3.46111	Reactive groups: 0

Topological Properties
Globularity: 0.0546114	Sterimol/B1: 3.01663	Sterimol/B2: 3.81745	Sterimol/B3: 5.43772
Sterimol/B4: 5.87241	Sterimol/L: 20.3565

Surface and Volume Properties
Accessible surface: 664.841	Positive charged surface: 451.277	Negative charged surface: 213.565	Volume: 366.625
Hydrophobic surface: 581.915	Hydrophilic surface: 82.926

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.