MMsINC Database Search


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MMsINC code: MMs02006400

Type: Neutral
Formula: C₁₈H₂₂N₆O₃

SMILES:

O(C)c1ccc(cc1)/C(=N/Nc1nc2N(C)C(=O)N(C)C(=O)c2n1CC)/C

InChI:

InChI=1/C18H22N6O3/c1-6-24-14-15(22(3)18(26)23(4)16(14)25)19-17(24)21-20-11(2)12-7-9-13(27-5)10-8-12/h7-10H,6H2,1-5H3,(H,19,21)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1472 kcal/mol

Physical Properties
Molecular Weight: 370.413 g/mol	logS: -3.59585	SlogP: 2.6559	Reactive groups: 0

Topological Properties
Globularity: 0.0150112	Sterimol/B1: 2.03378	Sterimol/B2: 2.5563	Sterimol/B3: 3.5782
Sterimol/B4: 8.99597	Sterimol/L: 19.4877

Surface and Volume Properties
Accessible surface: 638.57	Positive charged surface: 470.585	Negative charged surface: 167.985	Volume: 347.75
Hydrophobic surface: 498.964	Hydrophilic surface: 139.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.