MMsINC Database Search


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MMsINC code: MMs01058225

Type: Neutral
Formula: C₂₂H₂₈N₆

SMILES:

n1cnc2n3CCCCCc3nc2c1N1CCN(CC1)c1cc(ccc1C)C

InChI:

InChI=1/C22H28N6/c1-16-7-8-17(2)18(14-16)26-10-12-27(13-11-26)21-20-22(24-15-23-21)28-9-5-3-4-6-19(28)25-20/h7-8,14-15H,3-6,9-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.744 kcal/mol

Physical Properties
Molecular Weight: 376.508 g/mol	logS: -4.7306	SlogP: 3.76251	Reactive groups: 0

Topological Properties
Globularity: 0.066678	Sterimol/B1: 2.41198	Sterimol/B2: 2.41647	Sterimol/B3: 5.85736
Sterimol/B4: 8.61722	Sterimol/L: 18.1186

Surface and Volume Properties
Accessible surface: 657.316	Positive charged surface: 515.382	Negative charged surface: 141.935	Volume: 379.75
Hydrophobic surface: 571.101	Hydrophilic surface: 86.215

Pharmacophoric Properties
Hydrogen bond donors: 0	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.