MMsINC Database Search


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MMsINC code: MMs00494634

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(nc1-c1cc(NC(=O)CC(C)C)ccc1)cccc2

InChI:

InChI=1/C18H18N2O2/c1-12(2)10-17(21)19-14-7-5-6-13(11-14)18-20-15-8-3-4-9-16(15)22-18/h3-9,11-12H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0025 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -6.14221	SlogP: 4.4794	Reactive groups: 0

Topological Properties
Globularity: 0.0159089	Sterimol/B1: 2.57759	Sterimol/B2: 2.92049	Sterimol/B3: 3.19545
Sterimol/B4: 8.83204	Sterimol/L: 16.6816

Surface and Volume Properties
Accessible surface: 565.183	Positive charged surface: 352.162	Negative charged surface: 213.021	Volume: 291.25
Hydrophobic surface: 449.984	Hydrophilic surface: 115.199

Pharmacophoric Properties
Hydrogen bond donors: 1	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.