MMsINC Database Search


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MMsINC code: MMs03430559

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CC1c2c(nc(nc2N)N)CC1

InChI:

InChI=1/C17H22N4O3/c1-22-12-7-9(8-13(23-2)15(12)24-3)6-10-4-5-11-14(10)16(18)21-17(19)20-11/h7-8,10H,4-6H2,1-3H3,(H4,18,19,20,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1576 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -3.38461	SlogP: 1.93924	Reactive groups: 0

Topological Properties
Globularity: 0.0799575	Sterimol/B1: 2.38026	Sterimol/B2: 2.89772	Sterimol/B3: 4.8257
Sterimol/B4: 9.27657	Sterimol/L: 17.1901

Surface and Volume Properties
Accessible surface: 585.057	Positive charged surface: 487.514	Negative charged surface: 97.543	Volume: 315.375
Hydrophobic surface: 397.682	Hydrophilic surface: 187.375

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.