MMsINC Database Search


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MMsINC code: MMs03505377

Type: Neutral
Formula: C₁₈H₂₁N₅O₅

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)C2=O

InChI:

InChI=1/C18H21N5O5/c1-21-16-15(17(25)22(2)18(21)26)23(10-20-16)9-14(24)19-8-11-5-6-12(27-3)13(7-11)28-4/h5-7,10H,8-9H2,1-4H3,(H,19,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4303 kcal/mol

Physical Properties
Molecular Weight: 387.396 g/mol	logS: -2.72956	SlogP: 1.3913	Reactive groups: 0

Topological Properties
Globularity: 0.0267739	Sterimol/B1: 2.73406	Sterimol/B2: 3.78634	Sterimol/B3: 3.98537
Sterimol/B4: 6.28762	Sterimol/L: 19.354

Surface and Volume Properties
Accessible surface: 662.076	Positive charged surface: 531.388	Negative charged surface: 130.689	Volume: 348.875
Hydrophobic surface: 511.841	Hydrophilic surface: 150.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.