MMsINC Database Search


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MMsINC code: MMs02845956

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O=C1N(COCCCC)C(=O)NC(=O)C1(CC)c1ccccc1

InChI:

InChI=1/C17H22N2O4/c1-3-5-11-23-12-19-15(21)17(4-2,14(20)18-16(19)22)13-9-7-6-8-10-13/h6-10H,3-5,11-12H2,1-2H3,(H,18,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7879 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.73506	SlogP: 2.187	Reactive groups: 0

Topological Properties
Globularity: 0.108153	Sterimol/B1: 3.6621	Sterimol/B2: 4.23685	Sterimol/B3: 5.36322
Sterimol/B4: 5.7874	Sterimol/L: 14.1573

Surface and Volume Properties
Accessible surface: 550.041	Positive charged surface: 345.802	Negative charged surface: 204.238	Volume: 307.25
Hydrophobic surface: 384.73	Hydrophilic surface: 165.311

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.