MMsINC Database Search


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MMsINC code: MMs01966458

Type: Neutral
Formula: C₂₂H₂₂N₆

SMILES:

n1cnc2n(ncc2c1N1CCN(CC1)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H22N6/c1-3-7-18(8-4-1)16-28-22-20(15-25-28)21(23-17-24-22)27-13-11-26(12-14-27)19-9-5-2-6-10-19/h1-10,15,17H,11-14,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.394 kcal/mol

Physical Properties
Molecular Weight: 370.46 g/mol	logS: -5.10613	SlogP: 3.4676	Reactive groups: 0

Topological Properties
Globularity: 0.0556755	Sterimol/B1: 2.71979	Sterimol/B2: 3.05737	Sterimol/B3: 5.51635
Sterimol/B4: 6.99217	Sterimol/L: 18.8376

Surface and Volume Properties
Accessible surface: 641.062	Positive charged surface: 443.292	Negative charged surface: 193.808	Volume: 362.125
Hydrophobic surface: 546.101	Hydrophilic surface: 94.961

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.