MMsINC Database Search


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MMsINC code: MMs03077114

Type: Neutral
Formula: C₁₉H₂₄N₆O₂

SMILES:

O(CC)c1ccc(OCC)cc1NCc1cnc2nc(nc(N)c2c1C)N

InChI:

InChI=1/C19H24N6O2/c1-4-26-13-6-7-15(27-5-2)14(8-13)22-9-12-10-23-18-16(11(12)3)17(20)24-19(21)25-18/h6-8,10,22H,4-5,9H2,1-3H3,(H4,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3988 kcal/mol

Physical Properties
Molecular Weight: 368.441 g/mol	logS: -5.26156	SlogP: 3.17352	Reactive groups: 0

Topological Properties
Globularity: 0.078929	Sterimol/B1: 2.09334	Sterimol/B2: 4.17917	Sterimol/B3: 4.59771
Sterimol/B4: 10.463	Sterimol/L: 19.2197

Surface and Volume Properties
Accessible surface: 665.576	Positive charged surface: 485.052	Negative charged surface: 174.782	Volume: 352.125
Hydrophobic surface: 401.71	Hydrophilic surface: 263.866

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.