MMsINC Database Search


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MMsINC code: MMs02082030

Type: Neutral
Formula: C₂₁H₂₂N₆

SMILES:

n1cnc2n(nnc2c1N(Cc1ccccc1)CCc1ccccc1)CC

InChI:

InChI=1/C21H22N6/c1-2-27-21-19(24-25-27)20(22-16-23-21)26(15-18-11-7-4-8-12-18)14-13-17-9-5-3-6-10-17/h3-12,16H,2,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.418 kcal/mol

Physical Properties
Molecular Weight: 358.449 g/mol	logS: -4.88118	SlogP: 4.02327	Reactive groups: 0

Topological Properties
Globularity: 0.0907949	Sterimol/B1: 4.13718	Sterimol/B2: 4.29743	Sterimol/B3: 4.38459
Sterimol/B4: 6.42558	Sterimol/L: 17.5789

Surface and Volume Properties
Accessible surface: 614.682	Positive charged surface: 381.234	Negative charged surface: 233.449	Volume: 356.5
Hydrophobic surface: 491.001	Hydrophilic surface: 123.681

Pharmacophoric Properties
Hydrogen bond donors: 0	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.