MMsINC Database Search


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MMsINC code: MMs02335093

Type: Neutral
Formula: C₁₈H₂₂N₄O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)Cc1cnc(nc1NC(=O)C)NC(=O)C

InChI:

InChI=1/C18H22N4O5/c1-10(23)20-17-13(9-19-18(22-17)21-11(2)24)6-12-7-14(25-3)16(27-5)15(8-12)26-4/h7-9H,6H2,1-5H3,(H2,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6811 kcal/mol

Physical Properties
Molecular Weight: 374.397 g/mol	logS: -3.57371	SlogP: 2.00997	Reactive groups: 0

Topological Properties
Globularity: 0.0985523	Sterimol/B1: 2.25266	Sterimol/B2: 3.90417	Sterimol/B3: 3.98929
Sterimol/B4: 11.0961	Sterimol/L: 16.8905

Surface and Volume Properties
Accessible surface: 621.534	Positive charged surface: 481.898	Negative charged surface: 139.636	Volume: 346.25
Hydrophobic surface: 483.759	Hydrophilic surface: 137.775

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.