MMsINC Database Search


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MMsINC code: MMs03652039

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C(Nc1cc(ccc1)/C(=N\NC(=O)CCCCC)/C)C1CC1

InChI:

InChI=1/C18H25N3O2/c1-3-4-5-9-17(22)21-20-13(2)15-7-6-8-16(12-15)19-18(23)14-10-11-14/h6-8,12,14H,3-5,9-11H2,1-2H3,(H,19,23)(H,21,22)/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1303 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -4.34215	SlogP: 3.4556	Reactive groups: 0

Topological Properties
Globularity: 0.0636981	Sterimol/B1: 2.23915	Sterimol/B2: 3.75076	Sterimol/B3: 5.12841
Sterimol/B4: 7.32666	Sterimol/L: 20.4481

Surface and Volume Properties
Accessible surface: 647.317	Positive charged surface: 433.253	Negative charged surface: 214.064	Volume: 330
Hydrophobic surface: 479.642	Hydrophilic surface: 167.675

Pharmacophoric Properties
Hydrogen bond donors: 2	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.