MMsINC Database Search


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MMsINC code: MMs00718676

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

O=C(Nc1cc(C)c(cc1)C)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C18H24N2O2/c1-13-8-9-16(12-14(13)2)20-18(22)17(21)19-11-10-15-6-4-3-5-7-15/h6,8-9,12H,3-5,7,10-11H2,1-2H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1445 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.67473	SlogP: 3.24864	Reactive groups: 0

Topological Properties
Globularity: 0.023616	Sterimol/B1: 3.30531	Sterimol/B2: 3.77551	Sterimol/B3: 4.20355
Sterimol/B4: 4.52281	Sterimol/L: 19.912

Surface and Volume Properties
Accessible surface: 603.937	Positive charged surface: 411.655	Negative charged surface: 192.282	Volume: 309.5
Hydrophobic surface: 492.301	Hydrophilic surface: 111.636

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.