MMsINC Database Search


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MMsINC code: MMs01191058

Type: Neutral
Formula: C₁₈H₂₅N₃O₃

SMILES:

O1CC(N(C(=O)CC)C12CCCCC2)C(=O)NCc1cccnc1

InChI:

InChI=1/C18H25N3O3/c1-2-16(22)21-15(13-24-18(21)8-4-3-5-9-18)17(23)20-12-14-7-6-10-19-11-14/h6-7,10-11,15H,2-5,8-9,12-13H2,1H3,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.734 kcal/mol

Physical Properties
Molecular Weight: 331.416 g/mol	logS: -2.36716	SlogP: 2.262	Reactive groups: 0

Topological Properties
Globularity: 0.0786083	Sterimol/B1: 2.18927	Sterimol/B2: 3.34406	Sterimol/B3: 4.17294
Sterimol/B4: 7.95632	Sterimol/L: 16.5825

Surface and Volume Properties
Accessible surface: 570.012	Positive charged surface: 432.308	Negative charged surface: 137.705	Volume: 319
Hydrophobic surface: 488.409	Hydrophilic surface: 81.603

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.