MMsINC Database Search


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MMsINC code: MMs01030531

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O1CCN(CC1)CCNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C17H23N3O3/c1-19-15-5-3-2-4-13(15)14(16(19)17(21)22)12-18-6-7-20-8-10-23-11-9-20/h2-5,18H,6-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.1121 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -1.62098	SlogP: 1.9239	Reactive groups: 0

Topological Properties
Globularity: 0.0529953	Sterimol/B1: 3.08296	Sterimol/B2: 3.74881	Sterimol/B3: 4.12143
Sterimol/B4: 7.52633	Sterimol/L: 16.0605

Surface and Volume Properties
Accessible surface: 584.069	Positive charged surface: 452.143	Negative charged surface: 127.455	Volume: 310.375
Hydrophobic surface: 467.198	Hydrophilic surface: 116.871

Pharmacophoric Properties
Hydrogen bond donors: 3	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.