MMsINC Database Search


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MMsINC code: MMs00917766

Type: Neutral
Formula: C₂₂H₂₄N₆

SMILES:

n12nc3nc(nc(c3c1N=C(C=C2C)C)-c1ccccc1)N1CCC(CC1)C

InChI:

InChI=1/C22H24N6/c1-14-9-11-27(12-10-14)22-24-19(17-7-5-4-6-8-17)18-20(25-22)26-28-16(3)13-15(2)23-21(18)28/h4-8,13-14H,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.949 kcal/mol

Physical Properties
Molecular Weight: 372.476 g/mol	logS: -6.9245	SlogP: 4.6964	Reactive groups: 0

Topological Properties
Globularity: 0.0307846	Sterimol/B1: 3.00799	Sterimol/B2: 3.23873	Sterimol/B3: 6.35195
Sterimol/B4: 6.88131	Sterimol/L: 17.4327

Surface and Volume Properties
Accessible surface: 643.063	Positive charged surface: 429.589	Negative charged surface: 204.592	Volume: 370.625
Hydrophobic surface: 549.808	Hydrophilic surface: 93.255

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: 0

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Ions/Tautomers related molecules: no related molecules available.