MMsINC Database Search


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MMsINC code: MMs00709255

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NCCNC(=O)c1ccncc1

InChI:

InChI=1/C18H21N3O5/c1-24-14-10-13(11-15(25-2)16(14)26-3)18(23)21-9-8-20-17(22)12-4-6-19-7-5-12/h4-7,10-11H,8-9H2,1-3H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8235 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -2.36448	SlogP: 1.2672	Reactive groups: 0

Topological Properties
Globularity: 0.0109617	Sterimol/B1: 2.05924	Sterimol/B2: 2.53159	Sterimol/B3: 3.11564
Sterimol/B4: 9.23093	Sterimol/L: 20.293

Surface and Volume Properties
Accessible surface: 657.458	Positive charged surface: 513.973	Negative charged surface: 143.485	Volume: 337
Hydrophobic surface: 534.49	Hydrophilic surface: 122.968

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.