MMsINC Database Search


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MMsINC code: MMs00604867

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

OC(c1ccccc1)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C17H18N2O/c1-12(2)19-15-11-7-6-10-14(15)18-17(19)16(20)13-8-4-3-5-9-13/h3-12,16,20H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.6218 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -3.72375	SlogP: 3.8899	Reactive groups: 0

Topological Properties
Globularity: 0.182455	Sterimol/B1: 2.57355	Sterimol/B2: 3.36103	Sterimol/B3: 4.58391
Sterimol/B4: 7.72682	Sterimol/L: 13.227

Surface and Volume Properties
Accessible surface: 489.892	Positive charged surface: 278.682	Negative charged surface: 211.211	Volume: 273.125
Hydrophobic surface: 394.505	Hydrophilic surface: 95.387

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.