MMsINC Database Search


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MMsINC code: MMs00924985

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O1CCCC1CNC(=O)c1cc(N2CCCC2=O)c(cc1)C

InChI:

InChI=1/C17H22N2O3/c1-12-6-7-13(10-15(12)19-8-2-5-16(19)20)17(21)18-11-14-4-3-9-22-14/h6-7,10,14H,2-5,8-9,11H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9531 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -2.71513	SlogP: 2.03062	Reactive groups: 0

Topological Properties
Globularity: 0.0405667	Sterimol/B1: 2.37551	Sterimol/B2: 3.0978	Sterimol/B3: 4.24913
Sterimol/B4: 6.74266	Sterimol/L: 17.5125

Surface and Volume Properties
Accessible surface: 573.332	Positive charged surface: 400.311	Negative charged surface: 173.021	Volume: 299.5
Hydrophobic surface: 487.481	Hydrophilic surface: 85.851

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.