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MMsINC code: MMs00971576

Type: Neutral
Formula: C₂₂H₂₂N₆O₂

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)c1ncccn1)cccc2)C

InChI:

InChI=1/C22H22N6O2/c1-25-18(14-16-19(25)15-6-3-4-7-17(15)26(2)20(16)29)21(30)27-10-12-28(13-11-27)22-23-8-5-9-24-22/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.961 kcal/mol

Physical Properties
Molecular Weight: 402.458 g/mol	logS: -3.90404	SlogP: 2.3937	Reactive groups: 0

Topological Properties
Globularity: 0.0702798	Sterimol/B1: 2.35459	Sterimol/B2: 3.64254	Sterimol/B3: 4.31405
Sterimol/B4: 8.04122	Sterimol/L: 18.6714

Surface and Volume Properties
Accessible surface: 649.004	Positive charged surface: 479.9	Negative charged surface: 169.104	Volume: 374.875
Hydrophobic surface: 537.342	Hydrophilic surface: 111.662

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.