MMsINC Database Search


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MMsINC code: MMs03225636

Type: Neutral
Formula: C₁₈H₂₂N₆O₅

SMILES:

O(C)c1c(cccc1OC)\C=N\Nc1nc2N(C)C(=O)N(C)C(=O)c2n1CCO

InChI:

InChI=1/C18H22N6O5/c1-22-15-13(16(26)23(2)18(22)27)24(8-9-25)17(20-15)21-19-10-11-6-5-7-12(28-3)14(11)29-4/h5-7,10,25H,8-9H2,1-4H3,(H,20,21)/b19-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0173 kcal/mol

Physical Properties
Molecular Weight: 402.411 g/mol	logS: -2.81032	SlogP: 1.2468	Reactive groups: 0

Topological Properties
Globularity: 0.025682	Sterimol/B1: 2.39315	Sterimol/B2: 2.55215	Sterimol/B3: 3.56409
Sterimol/B4: 9.78233	Sterimol/L: 17.1765

Surface and Volume Properties
Accessible surface: 652.596	Positive charged surface: 515.765	Negative charged surface: 136.831	Volume: 366.375
Hydrophobic surface: 466.993	Hydrophilic surface: 185.603

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.