MMsINC Database Search


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MMsINC code: MMs03107780

Type: Neutral
Formula: C₁₈H₂₀N₆

SMILES:

n1cnc(NCc2ncc(nc2)C)cc1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H20N6/c1-13-9-20-15(10-19-13)11-21-18-8-17(22-12-23-18)14-4-6-16(7-5-14)24(2)3/h4-10,12H,11H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5179 kcal/mol

Physical Properties
Molecular Weight: 320.4 g/mol	logS: -2.43598	SlogP: 3.18652	Reactive groups: 0

Topological Properties
Globularity: 0.0187414	Sterimol/B1: 3.26049	Sterimol/B2: 3.55195	Sterimol/B3: 3.61182
Sterimol/B4: 7.84365	Sterimol/L: 19.659

Surface and Volume Properties
Accessible surface: 606.92	Positive charged surface: 464.84	Negative charged surface: 136.932	Volume: 323.875
Hydrophobic surface: 486.425	Hydrophilic surface: 120.495

Pharmacophoric Properties
Hydrogen bond donors: 1	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.