MMsINC Database Search


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MMsINC code: MMs00921137

Type: Neutral
Formula: C₂₂H₂₂N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1ccccc1)-c1cc(ccc1)C

InChI:

InChI=1/C22H22N6/c1-17-6-5-9-19(14-17)28-22-20(15-25-28)21(23-16-24-22)27-12-10-26(11-13-27)18-7-3-2-4-8-18/h2-9,14-16H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=218.394 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -5.63601	SlogP: 3.45052	Reactive groups: 0

Topological Properties
Globularity: 0.0190972	Sterimol/B1: 2.33814	Sterimol/B2: 2.78592	Sterimol/B3: 3.22574
Sterimol/B4: 7.58779	Sterimol/L: 20.368

Surface and Volume Properties
Accessible surface: 639.606	Positive charged surface: 428.954	Negative charged surface: 206.218	Volume: 363.25
Hydrophobic surface: 555.474	Hydrophilic surface: 84.132

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.