MMsINC Database Search


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MMsINC code: MMs02103190

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)c1[nH]cc(c1)C(=O)C1CCCCC1

InChI:

InChI=1/C17H24N2O3/c20-16(12-5-2-1-3-6-12)13-9-15(18-10-13)17(21)19-11-14-7-4-8-22-14/h9-10,12,14,18H,1-8,11H2,(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6103 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -2.9816	SlogP: 2.6865	Reactive groups: 0

Topological Properties
Globularity: 0.0327725	Sterimol/B1: 2.65143	Sterimol/B2: 3.52413	Sterimol/B3: 3.64411
Sterimol/B4: 5.71664	Sterimol/L: 18.9178

Surface and Volume Properties
Accessible surface: 582.003	Positive charged surface: 416.719	Negative charged surface: 165.283	Volume: 301.625
Hydrophobic surface: 451.056	Hydrophilic surface: 130.947

Pharmacophoric Properties
Hydrogen bond donors: 2	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.