MMsINC Database Search


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MMsINC code: MMs01743613

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccccc1N1C(=Nc2c(cccc2)C1=O)CCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7908 kcal/mol

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

Topological Properties
Globularity: 0.225737	Sterimol/B1: 2.44774	Sterimol/B2: 4.87671	Sterimol/B3: 4.92542
Sterimol/B4: 8.87707	Sterimol/L: 13.9952

Surface and Volume Properties
Accessible surface: 547.671	Positive charged surface: 364.509	Negative charged surface: 183.162	Volume: 293.875
Hydrophobic surface: 487.057	Hydrophilic surface: 60.614

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.