MMsINC Database Search


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MMsINC code: MMs01032834

Type: Neutral
Formula: C₂₂H₂₈N₆O

SMILES:

O=C(Nc1cc(C)c(cc1)C)CCc1n2N=C(N3CCC(CC3)C)C=Cc2nn1

InChI:

InChI=1/C22H28N6O/c1-15-10-12-27(13-11-15)21-7-6-19-24-25-20(28(19)26-21)8-9-22(29)23-18-5-4-16(2)17(3)14-18/h4-7,14-15H,8-13H2,1-3H3,(H,23,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3829 kcal/mol

Physical Properties
Molecular Weight: 392.507 g/mol	logS: -4.57311	SlogP: 3.38651	Reactive groups: 0

Topological Properties
Globularity: 0.038344	Sterimol/B1: 2.74646	Sterimol/B2: 4.32485	Sterimol/B3: 5.24301
Sterimol/B4: 7.69196	Sterimol/L: 18.9029

Surface and Volume Properties
Accessible surface: 713.623	Positive charged surface: 479.164	Negative charged surface: 234.459	Volume: 389.875
Hydrophobic surface: 573.944	Hydrophilic surface: 139.679

Pharmacophoric Properties
Hydrogen bond donors: 1	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.