MMsINC Database Search


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MMsINC code: MMs01479497

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O1c2cc(ccc2OC1)CNC(=O)CN1C(=O)C2(NC1=O)CCCCC2

InChI:

InChI=1/C18H21N3O5/c22-15(19-9-12-4-5-13-14(8-12)26-11-25-13)10-21-16(23)18(20-17(21)24)6-2-1-3-7-18/h4-5,8H,1-3,6-7,9-11H2,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4135 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -3.4012	SlogP: 1.5526	Reactive groups: 0

Topological Properties
Globularity: 0.0429619	Sterimol/B1: 2.34944	Sterimol/B2: 3.32457	Sterimol/B3: 4.01766
Sterimol/B4: 6.00763	Sterimol/L: 19.7956

Surface and Volume Properties
Accessible surface: 604.318	Positive charged surface: 413.253	Negative charged surface: 191.065	Volume: 325.875
Hydrophobic surface: 412.132	Hydrophilic surface: 192.186

Pharmacophoric Properties
Hydrogen bond donors: 2	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.