MMsINC Database Search


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MMsINC code: MMs00635463

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

OC1(c2c(N(C(C)C)C1=O)cccc2)CC(=O)c1ccncc1

InChI:

InChI=1/C18H18N2O3/c1-12(2)20-15-6-4-3-5-14(15)18(23,17(20)22)11-16(21)13-7-9-19-10-8-13/h3-10,12,23H,11H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4693 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -2.77829	SlogP: 2.6087	Reactive groups: 0

Topological Properties
Globularity: 0.122139	Sterimol/B1: 2.28539	Sterimol/B2: 3.46998	Sterimol/B3: 4.55037
Sterimol/B4: 8.70257	Sterimol/L: 13.9071

Surface and Volume Properties
Accessible surface: 541.035	Positive charged surface: 346.792	Negative charged surface: 194.243	Volume: 297.875
Hydrophobic surface: 422.656	Hydrophilic surface: 118.379

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.