MMsINC Database Search


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MMsINC code: MMs00127882

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)CCC)ccc1

InChI:

InChI=1/C18H18N2O2/c1-3-7-17-19-16-11-5-4-10-15(16)18(21)20(17)13-8-6-9-14(12-13)22-2/h4-6,8-12H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7531 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.68405	SlogP: 4.1857	Reactive groups: 0

Topological Properties
Globularity: 0.0966735	Sterimol/B1: 2.38758	Sterimol/B2: 3.60174	Sterimol/B3: 4.48001
Sterimol/B4: 9.40454	Sterimol/L: 15.308

Surface and Volume Properties
Accessible surface: 549.106	Positive charged surface: 369.018	Negative charged surface: 180.088	Volume: 292
Hydrophobic surface: 476.864	Hydrophilic surface: 72.242

Pharmacophoric Properties
Hydrogen bond donors: 0	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.