MMsINC Database Search


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MMsINC code: MMs00701970

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O=C(NCc1cc(ccc1)CNC(=O)CCCC)CCCC

InChI:

InChI=1/C18H28N2O2/c1-3-5-10-17(21)19-13-15-8-7-9-16(12-15)14-20-18(22)11-6-4-2/h7-9,12H,3-6,10-11,13-14H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.4815 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -4.15628	SlogP: 3.8322	Reactive groups: 0

Topological Properties
Globularity: 0.0298638	Sterimol/B1: 2.43716	Sterimol/B2: 3.48883	Sterimol/B3: 3.64056
Sterimol/B4: 8.33343	Sterimol/L: 22.2016

Surface and Volume Properties
Accessible surface: 665.473	Positive charged surface: 485.939	Negative charged surface: 179.534	Volume: 329.375
Hydrophobic surface: 514.904	Hydrophilic surface: 150.569

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.