MMsINC Database Search


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MMsINC code: MMs03811694

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

OCC(NC(=O)c1[nH]c2c(c1)cccc2)C(=O)N(CCC)CCC

InChI:

InChI=1/C18H25N3O3/c1-3-9-21(10-4-2)18(24)16(12-22)20-17(23)15-11-13-7-5-6-8-14(13)19-15/h5-8,11,16,19,22H,3-4,9-10,12H2,1-2H3,(H,20,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1921 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -2.89583	SlogP: 1.9072	Reactive groups: 0

Topological Properties
Globularity: 0.0633221	Sterimol/B1: 2.24302	Sterimol/B2: 2.79503	Sterimol/B3: 4.88673
Sterimol/B4: 8.90753	Sterimol/L: 16.8153

Surface and Volume Properties
Accessible surface: 623.533	Positive charged surface: 399.127	Negative charged surface: 218.832	Volume: 332.125
Hydrophobic surface: 450.802	Hydrophilic surface: 172.731

Pharmacophoric Properties
Hydrogen bond donors: 3	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.