MMsINC Database Search


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MMsINC code: MMs00647550

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(c1ccc(cc1)-c1ccccc1)c1nc(cc(n1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0183 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -5.72535	SlogP: 4.55274	Reactive groups: 0

Topological Properties
Globularity: 0.0647136	Sterimol/B1: 2.21451	Sterimol/B2: 2.36694	Sterimol/B3: 4.82385
Sterimol/B4: 6.65713	Sterimol/L: 17.266

Surface and Volume Properties
Accessible surface: 541.465	Positive charged surface: 305.671	Negative charged surface: 224.918	Volume: 281
Hydrophobic surface: 516.177	Hydrophilic surface: 25.288

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.