MMsINC Database Search


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MMsINC code: MMs02651451

Type: Neutral
Formula: C₁₈H₂₆N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)C(=O)N(C(C)C)C(C)C

InChI:

InChI=1/C18H26N2O3/c1-13(2)20(14(3)4)18(22)16-7-5-15(6-8-16)17(21)19-9-11-23-12-10-19/h5-8,13-14H,9-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=357.501 kcal/mol

Physical Properties
Molecular Weight: 318.417 g/mol	logS: -3.06548	SlogP: 2.418	Reactive groups: 0

Topological Properties
Globularity: 0.0872629	Sterimol/B1: 2.41784	Sterimol/B2: 2.78848	Sterimol/B3: 5.36088
Sterimol/B4: 5.96813	Sterimol/L: 16.4688

Surface and Volume Properties
Accessible surface: 549.03	Positive charged surface: 382.546	Negative charged surface: 166.485	Volume: 313.625
Hydrophobic surface: 406.714	Hydrophilic surface: 142.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.