MMsINC Database Search


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MMsINC code: MMs00257024

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2NCCCO)cc1

InChI:

InChI=1/C17H22N2O4/c1-3-22-12-6-7-15-13(10-12)16(18-8-5-9-20)14(11-19-15)17(21)23-4-2/h6-7,10-11,20H,3-5,8-9H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.136 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.85564	SlogP: 2.6045	Reactive groups: 0

Topological Properties
Globularity: 0.0352671	Sterimol/B1: 2.57676	Sterimol/B2: 3.30195	Sterimol/B3: 5.5244
Sterimol/B4: 7.39634	Sterimol/L: 18.0528

Surface and Volume Properties
Accessible surface: 609.272	Positive charged surface: 454.88	Negative charged surface: 148.711	Volume: 312.25
Hydrophobic surface: 439.841	Hydrophilic surface: 169.431

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.