MMsINC Database Search


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MMsINC code: MMs00373346

Type: Neutral
Formula: C₂₂H₂₂N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccccc1)C1CC1

InChI:

InChI=1/C22H22N4O/c1-15-7-9-17(10-8-15)19-13-20(16-5-3-2-4-6-16)26-22(23-14-24-26)25(19)21(27)18-11-12-18/h2-10,14,18-20H,11-13H2,1H3/t19-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.272 kcal/mol

Physical Properties
Molecular Weight: 358.445 g/mol	logS: -5.24442	SlogP: 4.25492	Reactive groups: 0

Topological Properties
Globularity: 0.13442	Sterimol/B1: 2.16199	Sterimol/B2: 3.75129	Sterimol/B3: 4.67389
Sterimol/B4: 9.7882	Sterimol/L: 15.29

Surface and Volume Properties
Accessible surface: 627.924	Positive charged surface: 409.73	Negative charged surface: 218.195	Volume: 355.75
Hydrophobic surface: 523.322	Hydrophilic surface: 104.602

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

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.