MMsINC Database Search


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MMsINC code: MMs02710894

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=C/c1cc(n(C)c1C)C)C

InChI:

InChI=1/C17H18N2O/c1-11-9-13(12(2)18(11)3)10-15-14-7-5-6-8-16(14)19(4)17(15)20/h5-10H,1-4H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6051 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -2.8507	SlogP: 3.51814	Reactive groups: 0

Topological Properties
Globularity: 0.0773433	Sterimol/B1: 2.43851	Sterimol/B2: 2.93101	Sterimol/B3: 4.38624
Sterimol/B4: 6.79944	Sterimol/L: 13.6632

Surface and Volume Properties
Accessible surface: 499.558	Positive charged surface: 338.481	Negative charged surface: 161.077	Volume: 276.625
Hydrophobic surface: 448.109	Hydrophilic surface: 51.449

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.