MMsINC Database Search


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MMsINC code: MMs00088807

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(CC)c1ccc(Nc2nc3c(cccc3)c(c2)C)cc1

InChI:

InChI=1/C18H18N2O/c1-3-21-15-10-8-14(9-11-15)19-18-12-13(2)16-6-4-5-7-17(16)20-18/h4-12H,3H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9989 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.75651	SlogP: 4.68552	Reactive groups: 0

Topological Properties
Globularity: 0.0263834	Sterimol/B1: 2.76333	Sterimol/B2: 3.13821	Sterimol/B3: 4.43822
Sterimol/B4: 6.04654	Sterimol/L: 15.9792

Surface and Volume Properties
Accessible surface: 546.446	Positive charged surface: 339.831	Negative charged surface: 200.663	Volume: 285.375
Hydrophobic surface: 479.334	Hydrophilic surface: 67.112

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.