MMsINC Database Search


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MMsINC code: MMs01084932

Type: Neutral
Formula: C₁₅H₁₈N₂O

SMILES:

[O-]c1ccc[nH+]c1-c1cc(N)c(cc1)C(C)(C)C

InChI:

InChI=1/C15H18N2O/c1-15(2,3)11-7-6-10(9-12(11)16)14-13(18)5-4-8-17-14/h4-9,18H,16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.589 kcal/mol

Physical Properties
Molecular Weight: 242.322 g/mol	logS: -3.82304	SlogP: 3.1912	Reactive groups: 0

Topological Properties
Globularity: 0.070398	Sterimol/B1: 2.63842	Sterimol/B2: 3.20816	Sterimol/B3: 3.94942
Sterimol/B4: 5.88951	Sterimol/L: 14.1575

Surface and Volume Properties
Accessible surface: 467.37	Positive charged surface: 292.532	Negative charged surface: 172.059	Volume: 248
Hydrophobic surface: 310.064	Hydrophilic surface: 157.306

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 1	Basic groups: 1
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.