MMsINC Database Search


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MMsINC code: MMs03430515

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CCc1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C18H21N5O3/c1-24-13-7-10(8-14(25-2)15(13)26-3)4-5-11-6-12-16(19)22-18(20)23-17(12)21-9-11/h6-9H,4-5H2,1-3H3,(H4,19,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1033 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -4.79709	SlogP: 2.00014	Reactive groups: 0

Topological Properties
Globularity: 0.0183675	Sterimol/B1: 2.43304	Sterimol/B2: 2.72043	Sterimol/B3: 2.82875
Sterimol/B4: 9.3369	Sterimol/L: 19.1446

Surface and Volume Properties
Accessible surface: 633.303	Positive charged surface: 504.286	Negative charged surface: 123.334	Volume: 332.625
Hydrophobic surface: 408.395	Hydrophilic surface: 224.908

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.