MMsINC Database Search


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MMsINC code: MMs01931448

Type: Neutral
Formula: C₁₇H₂₁N₃O₃

SMILES:

O1CCOC12CCN(CC2)C(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H21N3O3/c21-16(20-9-7-17(8-10-20)22-11-12-23-17)6-5-15-18-13-3-1-2-4-14(13)19-15/h1-4H,5-12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.626 kcal/mol

Physical Properties
Molecular Weight: 315.373 g/mol	logS: -2.66239	SlogP: 1.86097	Reactive groups: 0

Topological Properties
Globularity: 0.0492617	Sterimol/B1: 2.88544	Sterimol/B2: 3.05936	Sterimol/B3: 4.15106
Sterimol/B4: 5.64437	Sterimol/L: 17.7924

Surface and Volume Properties
Accessible surface: 573.49	Positive charged surface: 423.66	Negative charged surface: 149.83	Volume: 302.75
Hydrophobic surface: 486.207	Hydrophilic surface: 87.283

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.