MMsINC Database Search


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MMsINC code: MMs02610373

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(c1ccc(cc1)C)c1ncc(cn1)-c1ccc(cc1)C

InChI:

InChI=1/C18H16N2O/c1-13-3-7-15(8-4-13)16-11-19-18(20-12-16)21-17-9-5-14(2)6-10-17/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5678 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -6.04641	SlogP: 4.55274	Reactive groups: 0

Topological Properties
Globularity: 0.0322321	Sterimol/B1: 2.93222	Sterimol/B2: 3.37499	Sterimol/B3: 3.82923
Sterimol/B4: 5.59077	Sterimol/L: 17.9601

Surface and Volume Properties
Accessible surface: 552.012	Positive charged surface: 327.983	Negative charged surface: 212.562	Volume: 280.5
Hydrophobic surface: 523.121	Hydrophilic surface: 28.891

Pharmacophoric Properties
Hydrogen bond donors: 0	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.