MMsINC Database Search


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MMsINC code: MMs02670868

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

o1c2c(c(C)c1C(=O)NCc1ccncc1)c(cc(c2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4984 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.74733	SlogP: 3.94946	Reactive groups: 0

Topological Properties
Globularity: 0.0441381	Sterimol/B1: 2.26744	Sterimol/B2: 3.62192	Sterimol/B3: 3.62284
Sterimol/B4: 8.10123	Sterimol/L: 15.5248

Surface and Volume Properties
Accessible surface: 559.01	Positive charged surface: 374.22	Negative charged surface: 179.38	Volume: 296.25
Hydrophobic surface: 489.971	Hydrophilic surface: 69.039

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.