MMsINC Database Search


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MMsINC code: MMs00114395

Type: Neutral
Formula: C₁₈H₁₈N₂O

SMILES:

O(CC)c1ccc(Nc2cc(nc3c2cccc3)C)cc1

InChI:

InChI=1/C18H18N2O/c1-3-21-15-10-8-14(9-11-15)20-18-12-13(2)19-17-7-5-4-6-16(17)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)=96.8833 kcal/mol

Physical Properties
Molecular Weight: 278.355 g/mol	logS: -4.28472	SlogP: 4.68552	Reactive groups: 0

Topological Properties
Globularity: 0.0261006	Sterimol/B1: 2.96354	Sterimol/B2: 3.22942	Sterimol/B3: 4.91067
Sterimol/B4: 5.44252	Sterimol/L: 17.4515

Surface and Volume Properties
Accessible surface: 549.388	Positive charged surface: 339.94	Negative charged surface: 203.496	Volume: 285.125
Hydrophobic surface: 490.095	Hydrophilic surface: 59.293

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.