MMsINC Database Search


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MMsINC code: MMs00402348

Type: Neutral
Formula: C₂₀H₂₆N₄O₄

SMILES:

Oc1c2cc(ccc2ncc1NC(=O)N1CCN(CC1)C(OC(C)(C)C)=O)C

InChI:

InChI=1/C20H26N4O4/c1-13-5-6-15-14(11-13)17(25)16(12-21-15)22-18(26)23-7-9-24(10-8-23)19(27)28-20(2,3)4/h5-6,11-12H,7-10H2,1-4H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.777 kcal/mol

Physical Properties
Molecular Weight: 386.452 g/mol	logS: -3.29658	SlogP: 3.33342	Reactive groups: 0

Topological Properties
Globularity: 0.0231692	Sterimol/B1: 2.42983	Sterimol/B2: 3.48917	Sterimol/B3: 3.67862
Sterimol/B4: 6.5985	Sterimol/L: 20.5811

Surface and Volume Properties
Accessible surface: 670.072	Positive charged surface: 483.526	Negative charged surface: 181.428	Volume: 367.5
Hydrophobic surface: 509.619	Hydrophilic surface: 160.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.