MMsINC Database Search


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MMsINC code: MMs01203150

Type: Neutral
Formula: C₂₀H₂₃N₃O₄

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1cc2OCCOc2cc1)C

InChI:

InChI=1/C20H23N3O4/c1-22(14-15-2-4-17-18(12-15)27-11-10-26-17)20(24)16-3-5-19(21-13-16)23-6-8-25-9-7-23/h2-5,12-13H,6-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.144 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -2.71453	SlogP: 2.228	Reactive groups: 0

Topological Properties
Globularity: 0.0667232	Sterimol/B1: 2.75375	Sterimol/B2: 2.97094	Sterimol/B3: 5.29308
Sterimol/B4: 6.3302	Sterimol/L: 18.8936

Surface and Volume Properties
Accessible surface: 623.446	Positive charged surface: 503.134	Negative charged surface: 120.312	Volume: 350.375
Hydrophobic surface: 536.214	Hydrophilic surface: 87.232

Pharmacophoric Properties
Hydrogen bond donors: 0	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.